(4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one

C17H12ClNO4 — CID 695637

IUPAC(4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H12ClNO4/c1-22-15-9-10(2-7-14(15)20)8-13-16(19-23-17(13)21)11-3-5-12(18)6-4-11/h2-9,20H,1H3/b13-8-
InChIKeyPOXCIMKSKKNYEL-JYRVWZFOSA-N
MW329.74 g/mol
LogP3.40
Rot. Bonds3

About (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one

(4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 695637) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID695637
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name(4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H12ClNO4/c1-22-15-9-10(2-7-14(15)20)8-13-16(19-23-17(13)21)11-3-5-12(18)6-4-11/h2-9,20H,1H3/b13-8-
InChIKeyPOXCIMKSKKNYEL-JYRVWZFOSA-N
XLogP3.40
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 695637) is (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one is COc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is POXCIMKSKKNYEL-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12ClNO4/c1-22-15-9-10(2-7-14(15)20)8-13-16(19-23-17(13)21)11-3-5-12(18)6-4-11/h2-9,20H,1H3/b13-8-.
What are the key properties of (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
(4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 329.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 695637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).