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

C20H22ClNO3 — CID 43836059

IUPAC4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid
SMILESCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C20H22ClNO3/c1-2-3-4-5-12-25-19-11-10-17(13-18(19)21)22-14-15-6-8-16(9-7-15)20(23)24/h6-11,13-14H,2-5,12H2,1H3,(H,23,24)/b22-14+
InChIKeyJCEVKUUCGFGIIJ-HYARGMPZSA-N
MW359.85 g/mol
LogP5.75
Rot. Bonds9

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

4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid (PubChem CID 43836059) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid
PubChem CID43836059
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid
SMILESCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C20H22ClNO3/c1-2-3-4-5-12-25-19-11-10-17(13-18(19)21)22-14-15-6-8-16(9-7-15)20(23)24/h6-11,13-14H,2-5,12H2,1H3,(H,23,24)/b22-14+
InChIKeyJCEVKUUCGFGIIJ-HYARGMPZSA-N
XLogP5.75
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.85
LogP ≤ 55.75
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-hexoxyphenyl)iminomethyl]benzoic acid?
The IUPAC name of 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid (CID 43836059) is 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid?
The canonical SMILES for 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid is CCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid?
The InChIKey is JCEVKUUCGFGIIJ-HYARGMPZSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-2-3-4-5-12-25-19-11-10-17(13-18(19)21)22-14-15-6-8-16(9-7-15)20(23)24/h6-11,13-14H,2-5,12H2,1H3,(H,23,24)/b22-14+.
What are the key properties of 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid?
4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid has a molecular weight of 359.85 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoic acid is sourced from PubChem (CID 43836059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).