CAS 192448-07-0

1 2D Structure

CAS 192448-07-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate

2.1.2 InChI

InChI=1S/C16H20F2O3/c1-10(2)16(20)21-9-12(8-19)6-11(3)14-5-4-13(17)7-15(14)18/h4-5,7,10,12,19H,3,6,8-9H2,1-2H3/t12-/m0/s1

2.1.3 InChI Key

JACXDHBRMMEIGY-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OCC(CC(=C)C1=C(C=C(C=C1)F)F)CO

2.1.5 Isomeric SMILES

CC(C)C(=O)OC[C@@H](CC(=C)C1=C(C=C(C=C1)F)F)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 192448-07-0

2. (s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-yl Isobutyrate

3. [(2s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate

4. Schembl14316705

5. Zinc36407670

6. Akos037647677

7. As-74471

8. Cs-0059726

9. W16835

10. (s)-4-(2,4-fluorophenyl)-2-(hydroxy Methyl)pent-4-en-1-yl Isobutyrate

11. (s)-4-(2,4-fluorophenyl)-2-(hydroxymethyl)pent-4-en-1-ylisobutyrate

12. (2s)-2-[2-(2,4-difluorophenyl)prop-2-en-1-yl]-3-hydroxypropyl 2-methylpropanoate

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀F₂O₃
Molecular Weight	298.32 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	298.13805082 g/mol
Monoisotopic Mass	298.13805082 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	357
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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