4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid

C18H18ClNO3 — CID 3046774

IUPAC4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid
SMILESCc1ccc(O)c(/C(=N/CCCC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-12-8-9-16(21)14(11-12)18(20-10-4-7-17(22)23)13-5-2-3-6-15(13)19/h2-3,5-6,8-9,11,21H,4,7,10H2,1H3,(H,22,23)/b20-18+
InChIKeyZNFQPKBIDHIWIG-CZIZESTLSA-N
MW331.80 g/mol
LogP4.06
Rot. Bonds6

About 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid

4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid (PubChem CID 3046774) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid
PubChem CID3046774
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid
SMILESCc1ccc(O)c(/C(=N/CCCC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-12-8-9-16(21)14(11-12)18(20-10-4-7-17(22)23)13-5-2-3-6-15(13)19/h2-3,5-6,8-9,11,21H,4,7,10H2,1H3,(H,22,23)/b20-18+
InChIKeyZNFQPKBIDHIWIG-CZIZESTLSA-N
XLogP4.06
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.06
H-Bond Donors ≤ 52
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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Related Compounds

4-chloro-2-[C-(2-chlorophenyl)-N-(4-hydroxybutyl)carbonimidoyl]phenol
CID 135598763
2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4-methylphenol
CID 3061929
6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 4293573
(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 135589146
N-[(2-chlorophenyl)methyl]-N-ethyl-2-hydroxy-5-methylbenzamide
CID 112817412
4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]-N,N-dimethylbutanamide
CID 3046782
2-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methylphenol
CID 137181033
N-(2-chloro-5-methylphenyl)-2-hydroxybenzamide
CID 103769569
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]hexanedioic acid
CID 107831579
sodium 4-[[(2-fluorophenyl)-(2-hydroxyphenyl)methylidene]amino]butanoate
CID 135624088
pentanedioic acid;toluene
CID 159822689
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid?
The IUPAC name of 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid (CID 3046774) is 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid.
What is the SMILES notation for 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid?
The canonical SMILES for 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid is Cc1ccc(O)c(/C(=N/CCCC(=O)O)c2ccccc2Cl)c1.
What is the InChIKey of 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid?
The InChIKey is ZNFQPKBIDHIWIG-CZIZESTLSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-8-9-16(21)14(11-12)18(20-10-4-7-17(22)23)13-5-2-3-6-15(13)19/h2-3,5-6,8-9,11,21H,4,7,10H2,1H3,(H,22,23)/b20-18+.
What are the key properties of 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid?
4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid has a molecular weight of 331.80 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid is sourced from PubChem (CID 3046774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).