7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one

C18H13ClN2O2 — CID 135493823

IUPAC7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2nc1/C=C(O)/C=C/c1ccccc1
InChIInChI=1S/C18H13ClN2O2/c19-13-7-9-15-16(10-13)21-18(23)17(20-15)11-14(22)8-6-12-4-2-1-3-5-12/h1-11,22H,(H,21,23)/b8-6+,14-11-
InChIKeyGLPPKUKSQRSNGV-SQKGQWCESA-N
MW324.77 g/mol
LogP4.19
Rot. Bonds3

About 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one

7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one (PubChem CID 135493823) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one
PubChem CID135493823
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2nc1/C=C(O)/C=C/c1ccccc1
InChIInChI=1S/C18H13ClN2O2/c19-13-7-9-15-16(10-13)21-18(23)17(20-15)11-14(22)8-6-12-4-2-1-3-5-12/h1-11,22H,(H,21,23)/b8-6+,14-11-
InChIKeyGLPPKUKSQRSNGV-SQKGQWCESA-N
XLogP4.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[(Z)-2-(4-fluorophenyl)-2-hydroxyethenyl]-1H-quinoxalin-2-one
CID 135493821
6-chloro-2-(2-phenylethenyl)-1H-benzimidazole
CID 73193180
6,7-difluoro-3-[(E)-2-phenylethenyl]-1H-quinoxalin-2-one
CID 22341125
3,7-dichloro-1H-quinoxalin-2-one
CID 131843116
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
3-[(Z)-2-hydroxy-2-phenylethenyl]-7-nitro-1H-quinoxalin-2-one
CID 135493783
7-chloro-3-[(Z)-1-hydroxy-1-phenylbut-1-en-2-yl]-1H-quinoxalin-2-one
CID 135493809
3-[(E)-2-(2,5-dimethylphenyl)-2-hydroxyethenyl]-7-methyl-1H-quinoxalin-2-one
CID 135637753
3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one
CID 135478018
2-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-4H-quinoxaline-6-carboxamide
CID 135949237
6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one
CID 136730776

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one (CID 135493823) is 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one is O=c1[nH]c2cc(Cl)ccc2nc1/C=C(O)/C=C/c1ccccc1.
What is the InChIKey of 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one?
The InChIKey is GLPPKUKSQRSNGV-SQKGQWCESA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-13-7-9-15-16(10-13)21-18(23)17(20-15)11-14(22)8-6-12-4-2-1-3-5-12/h1-11,22H,(H,21,23)/b8-6+,14-11-.
What are the key properties of 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one?
7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one has a molecular weight of 324.77 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 135493823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).