1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate

2.1.2 InChI

InChI=1S/C29H25NO3.Na/c1-18-4-6-19(7-5-18)24-17-29(2,3)33-27-15-12-22(16-23(24)27)26-14-13-25(30-26)20-8-10-21(11-9-20)28(31)32;/h4-17,30H,1-3H3,(H,31,32);/q;+1/p-1

2.1.3 InChI Key

NNFWFHLHNJSJTH-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)C2=CC(OC3=C2C=C(C=C3)C4=CC=C(N4)C5=CC=C(C=C5)C(=O)[O-])(C)C.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Yct529

2. 2863670-67-9

3. Yct-529

4. Glxc-27150

5. Ex-a8664

6. Hy-153122a

7. Cs-0651595

8. Sodium 4-(5-(2,2-dimethyl-4-(p-tolyl)-2h-chromen-6-yl)-1h-pyrrol-2-yl)benzoate

2.3 Create Date

2022-12-20

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₄NNaO₃
Molecular Weight	457.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	65.2
Heavy Atom Count	34
Formal Charge	0
Complexity	736
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

YCT529

YCT529

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