1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexyl 3-amino-4,5-diethyl-2-(4-hydroxybenzoyl)benzoate

2.1.2 InChI

InChI=1S/C24H31NO4/c1-4-7-8-9-14-29-24(28)20-15-16(5-2)19(6-3)22(25)21(20)23(27)17-10-12-18(26)13-11-17/h10-13,15,26H,4-9,14,25H2,1-3H3

2.1.3 InChI Key

ZDLXZAPDMYUIEU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCOC(=O)C1=C(C(=C(C(=C1)CC)CC)N)C(=O)C2=CC=C(C=C2)O

2.2 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₁NO₄
Molecular Weight	397.5 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	397.22530847 g/mol
Monoisotopic Mass	397.22530847 g/mol
Topological Polar Surface Area	89.6 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	515
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	1

ZDLXZAPDMYUIEU-UHFFFAOYSA-N