4-[(4-heptoxyphenyl)methylideneamino]benzoic acid

C21H25NO3 — CID 43836038

IUPAC4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-4-5-6-15-25-20-13-7-17(8-14-20)16-22-19-11-9-18(10-12-19)21(23)24/h7-14,16H,2-6,15H2,1H3,(H,23,24)/b22-16+
InChIKeyNPVHJKPYGZUIOB-CJLVFECKSA-N
MW339.44 g/mol
LogP5.48
Rot. Bonds10

About 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid

4-[(4-heptoxyphenyl)methylideneamino]benzoic acid (PubChem CID 43836038) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
PubChem CID43836038
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-4-5-6-15-25-20-13-7-17(8-14-20)16-22-19-11-9-18(10-12-19)21(23)24/h7-14,16H,2-6,15H2,1H3,(H,23,24)/b22-16+
InChIKeyNPVHJKPYGZUIOB-CJLVFECKSA-N
XLogP5.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid
CID 102014245
1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one
CID 100997255
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874

Frequently Asked Questions

What is the IUPAC name of 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid (CID 43836038) is 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid is CCCCCCCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is NPVHJKPYGZUIOB-CJLVFECKSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-3-4-5-6-15-25-20-13-7-17(8-14-20)16-22-19-11-9-18(10-12-19)21(23)24/h7-14,16H,2-6,15H2,1H3,(H,23,24)/b22-16+.
What are the key properties of 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid?
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-heptoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 43836038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).