2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid

C23H26ClNO3 — CID 70560112

IUPAC2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid
SMILESCCCCCCc1ccc(-c2c(OCCC)ccc(C(=O)O)c2Cl)c(C#N)c1
InChIInChI=1S/C23H26ClNO3/c1-3-5-6-7-8-16-9-10-18(17(14-16)15-25)21-20(28-13-4-2)12-11-19(22(21)24)23(26)27/h9-12,14H,3-8,13H2,1-2H3,(H,26,27)
InChIKeyBMXXBHSCJYORJN-UHFFFAOYSA-N
MW399.92 g/mol
LogP6.49
Rot. Bonds10

About 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid

2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid (PubChem CID 70560112) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid
PubChem CID70560112
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid
SMILESCCCCCCc1ccc(-c2c(OCCC)ccc(C(=O)O)c2Cl)c(C#N)c1
InChIInChI=1S/C23H26ClNO3/c1-3-5-6-7-8-16-9-10-18(17(14-16)15-25)21-20(28-13-4-2)12-11-19(22(21)24)23(26)27/h9-12,14H,3-8,13H2,1-2H3,(H,26,27)
InChIKeyBMXXBHSCJYORJN-UHFFFAOYSA-N
XLogP6.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-hexylbenzoic acid
CID 19979097
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
2-(methoxymethoxy)-4-pentadecylbenzoic acid
CID 3756211
5-decyl-2-hydroxybenzonitrile
CID 21246706
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
2-(cyanomethyl)-4-octylbenzoic acid
CID 135331865
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
2-octadecoxyterephthalic acid
CID 142668937
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid?
The IUPAC name of 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid (CID 70560112) is 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid.
What is the SMILES notation for 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid?
The canonical SMILES for 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid is CCCCCCc1ccc(-c2c(OCCC)ccc(C(=O)O)c2Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid?
The InChIKey is BMXXBHSCJYORJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-3-5-6-7-8-16-9-10-18(17(14-16)15-25)21-20(28-13-4-2)12-11-19(22(21)24)23(26)27/h9-12,14H,3-8,13H2,1-2H3,(H,26,27).
What are the key properties of 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid?
2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid has a molecular weight of 399.92 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-cyano-4-hexylphenyl)-4-propoxybenzoic acid is sourced from PubChem (CID 70560112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).