6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

C16H9ClFNO3 — CID 709774

IUPAC6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccc(Cl)cc2nc1C=C(O)c1ccc(F)cc1
InChIInChI=1S/C16H9ClFNO3/c17-10-3-6-15-12(7-10)19-13(16(21)22-15)8-14(20)9-1-4-11(18)5-2-9/h1-8,20H
InChIKeyGYSQKDMXULQZHT-UHFFFAOYSA-N
MW317.70 g/mol
LogP4.04
Rot. Bonds2

About 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (PubChem CID 709774) has the molecular formula C16H9ClFNO3 and a molecular weight of 317.70 g/mol. Its IUPAC name is 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
PubChem CID709774
Molecular FormulaC16H9ClFNO3
Molecular Weight317.70 g/mol
Exact Mass317.03
IUPAC Name6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccc(Cl)cc2nc1C=C(O)c1ccc(F)cc1
InChIInChI=1S/C16H9ClFNO3/c17-10-3-6-15-12(7-10)19-13(16(21)22-15)8-14(20)9-1-4-11(18)5-2-9/h1-8,20H
InChIKeyGYSQKDMXULQZHT-UHFFFAOYSA-N
XLogP4.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_C(1)', 'substructure': 'N/A'}, {'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
(3Z)-3-[(3E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135451172
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-(2-chlorophenyl)-2-oxo-ethylidene]-4H-1,4-benzoxazin-2-one
CID 136203814
6-chloro-3-phenyl-2H-1,4-benzoxazine
CID 12866794
Benzeneacetic acid, 4-(6-chloro-2H-1,4-benzoxazin-3-yl)-, methyl ester
CID 3070688
3-[2-(4-Chlorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
CID 388115

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (CID 709774) is 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is O=c1oc2ccc(Cl)cc2nc1C=C(O)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The InChIKey is GYSQKDMXULQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO3/c17-10-3-6-15-12(7-10)19-13(16(21)22-15)8-14(20)9-1-4-11(18)5-2-9/h1-8,20H.
What are the key properties of 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one has a molecular weight of 317.70 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 709774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).