3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one

C17H12ClNO3 — CID 135543155

IUPAC3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H12ClNO3/c1-10-2-7-16-13(8-10)19-14(17(21)22-16)9-15(20)11-3-5-12(18)6-4-11/h2-9,20H,1H3/b15-9-
InChIKeyMBQSGBSYOZZELU-DHDCSXOGSA-N
MW313.74 g/mol
LogP4.21
Rot. Bonds2

About 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one

3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one (PubChem CID 135543155) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
PubChem CID135543155
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H12ClNO3/c1-10-2-7-16-13(8-10)19-14(17(21)22-16)9-15(20)11-3-5-12(18)6-4-11/h2-9,20H,1H3/b15-9-
InChIKeyMBQSGBSYOZZELU-DHDCSXOGSA-N
XLogP4.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.21
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
(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-methyl-3-(4-methyl-2-oxo-pentylidene)-4H-1,4-benzoxazin-2-one
CID 135473953
(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
(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135469893
(3Z)-3-[2-(2-chlorophenyl)-2-oxo-ethylidene]-4H-1,4-benzoxazin-2-one
CID 136203814

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one (CID 135543155) is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one is Cc1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The InChIKey is MBQSGBSYOZZELU-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-10-2-7-16-13(8-10)19-14(17(21)22-16)9-15(20)11-3-5-12(18)6-4-11/h2-9,20H,1H3/b15-9-.
What are the key properties of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one has a molecular weight of 313.74 g/mol, XLogP of 4.21, 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]-6-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 135543155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).