3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

C16H10ClNO3 — CID 135450466

IUPAC3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNO3/c17-11-7-5-10(6-8-11)14(19)9-13-16(20)21-15-4-2-1-3-12(15)18-13/h1-9,19H/b14-9-
InChIKeyBANXOUCTIGXFDK-ZROIWOOFSA-N
MW299.71 g/mol
LogP3.90
Rot. Bonds2

About 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (PubChem CID 135450466) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
PubChem CID135450466
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNO3/c17-11-7-5-10(6-8-11)14(19)9-13-16(20)21-15-4-2-1-3-12(15)18-13/h1-9,19H/b14-9-
InChIKeyBANXOUCTIGXFDK-ZROIWOOFSA-N
XLogP3.90
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(3Z)-6-methyl-3-(2-oxo-2-phenylethylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135403477
3-[(Z)-2-hydroxy-2-phenylethenyl]-2H-1,4-benzoxazin-2-one
CID 135419063
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzoxazin-2-one
CID 135420902
3-[(Z)-2-(4-bromophenyl)-2-hydroxyethenyl]-2H-1,4-benzoxazin-2-one
CID 135421120
(3E)-6-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135543153
(3Z)-3-[(3E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135451172
3-(4-chlorophenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489662
3-(2-oxo-4-phenyl-3-buten-1-ylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135460374
(3Z)-6-chloro-3-(4-methyl-2-oxo-pentylidene)-4H-1,4-benzoxazin-2-one
CID 135517138
(3E)-6-chloro-3-(3,3-dimethyl-2-oxobutylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135535958
3-[1-(5-Chloro-2-methoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485035
(3Z)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-6-(ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135403578

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (CID 135450466) is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1/C=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The InChIKey is BANXOUCTIGXFDK-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-11-7-5-10(6-8-11)14(19)9-13-16(20)21-15-4-2-1-3-12(15)18-13/h1-9,19H/b14-9-.
What are the key properties of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one has a molecular weight of 299.71 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135450466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).