(2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid

C18H18ClNO4 — CID 141320574

IUPAC(2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid
SMILESCOc1ccc(/C=C(/CC(O)Nc2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-24-14-8-6-12(7-9-14)10-13(18(22)23)11-17(21)20-16-5-3-2-4-15(16)19/h2-10,17,20-21H,11H2,1H3,(H,22,23)/b13-10-
InChIKeyOCHZVOUHXCQENF-RAXLEYEMSA-N
MW347.80 g/mol
LogP3.64
Rot. Bonds7

About (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid

(2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid (PubChem CID 141320574) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid
PubChem CID141320574
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name(2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid
SMILESCOc1ccc(/C=C(/CC(O)Nc2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-24-14-8-6-12(7-9-14)10-13(18(22)23)11-17(21)20-16-5-3-2-4-15(16)19/h2-10,17,20-21H,11H2,1H3,(H,22,23)/b13-10-
InChIKeyOCHZVOUHXCQENF-RAXLEYEMSA-N
XLogP3.64
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid (CID 141320574) is (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid is COc1ccc(/C=C(/CC(O)Nc2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid?
The InChIKey is OCHZVOUHXCQENF-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-24-14-8-6-12(7-9-14)10-13(18(22)23)11-17(21)20-16-5-3-2-4-15(16)19/h2-10,17,20-21H,11H2,1H3,(H,22,23)/b13-10-.
What are the key properties of (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid?
(2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid is sourced from PubChem (CID 141320574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).