4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid

C19H20ClNO3 — CID 43836058

IUPAC4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid
SMILESCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO3/c1-2-3-4-11-24-18-10-9-16(12-17(18)20)21-13-14-5-7-15(8-6-14)19(22)23/h5-10,12-13H,2-4,11H2,1H3,(H,22,23)/b21-13+
InChIKeyARYJBSQCUJGCHI-FYJGNVAPSA-N
MW345.83 g/mol
LogP5.36
Rot. Bonds8

About 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid

4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid (PubChem CID 43836058) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid
PubChem CID43836058
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid
SMILESCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO3/c1-2-3-4-11-24-18-10-9-16(12-17(18)20)21-13-14-5-7-15(8-6-14)19(22)23/h5-10,12-13H,2-4,11H2,1H3,(H,22,23)/b21-13+
InChIKeyARYJBSQCUJGCHI-FYJGNVAPSA-N
XLogP5.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid?
The IUPAC name of 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid (CID 43836058) is 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid?
The canonical SMILES for 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid is CCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid?
The InChIKey is ARYJBSQCUJGCHI-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-2-3-4-11-24-18-10-9-16(12-17(18)20)21-13-14-5-7-15(8-6-14)19(22)23/h5-10,12-13H,2-4,11H2,1H3,(H,22,23)/b21-13+.
What are the key properties of 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid?
4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid has a molecular weight of 345.83 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-pentoxyphenyl)iminomethyl]benzoic acid is sourced from PubChem (CID 43836058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).