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

C21H24ClNO3 — CID 43836060

IUPAC4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid
SMILESCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-2-3-4-5-6-13-26-20-12-11-18(14-19(20)22)23-15-16-7-9-17(10-8-16)21(24)25/h7-12,14-15H,2-6,13H2,1H3,(H,24,25)/b23-15+
InChIKeyOPRBMJRRRLVEQJ-HZHRSRAPSA-N
MW373.88 g/mol
LogP6.14
Rot. Bonds10

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

4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid (PubChem CID 43836060) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid
PubChem CID43836060
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid
SMILESCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-2-3-4-5-6-13-26-20-12-11-18(14-19(20)22)23-15-16-7-9-17(10-8-16)21(24)25/h7-12,14-15H,2-6,13H2,1H3,(H,24,25)/b23-15+
InChIKeyOPRBMJRRRLVEQJ-HZHRSRAPSA-N
XLogP6.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 56.14
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-heptoxyphenyl)iminomethyl]benzoic acid?
The IUPAC name of 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid (CID 43836060) is 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid?
The canonical SMILES for 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid is CCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid?
The InChIKey is OPRBMJRRRLVEQJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-3-4-5-6-13-26-20-12-11-18(14-19(20)22)23-15-16-7-9-17(10-8-16)21(24)25/h7-12,14-15H,2-6,13H2,1H3,(H,24,25)/b23-15+.
What are the key properties of 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid?
4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid has a molecular weight of 373.88 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-heptoxyphenyl)iminomethyl]benzoic acid is sourced from PubChem (CID 43836060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).