4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid

C14H12ClNO3 — CID 107678285

IUPAC4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO3/c15-12-7-11(5-6-13(12)17)16-8-9-1-3-10(4-2-9)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyXOWJDGNROIUPPZ-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.36
Rot. Bonds4

About 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid

4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid (PubChem CID 107678285) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
PubChem CID107678285
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO3/c15-12-7-11(5-6-13(12)17)16-8-9-1-3-10(4-2-9)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyXOWJDGNROIUPPZ-UHFFFAOYSA-N
XLogP3.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
CID 107678593
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethylphenol
CID 107677940
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid?
The IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid (CID 107678285) is 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid?
The InChIKey is XOWJDGNROIUPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-12-7-11(5-6-13(12)17)16-8-9-1-3-10(4-2-9)14(18)19/h1-7,16-17H,8H2,(H,18,19).
What are the key properties of 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid?
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid has a molecular weight of 277.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid is sourced from PubChem (CID 107678285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).