3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one

C29H27ClN4O3 — CID 135949253

IUPAC3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4nc(/C=C(\O)c5ccc(Cl)cc5)c(=O)[nH]c4c3)CC2)c1C
InChIInChI=1S/C29H27ClN4O3/c1-18-4-3-5-26(19(18)2)33-12-14-34(15-13-33)29(37)21-8-11-23-24(16-21)32-28(36)25(31-23)17-27(35)20-6-9-22(30)10-7-20/h3-11,16-17,35H,12-15H2,1-2H3,(H,32,36)/b27-17-
InChIKeyUBGYFWIIUFBPGE-PKAZHMFMSA-N
MW515.01 g/mol
LogP5.21
Rot. Bonds4

About 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one

3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one (PubChem CID 135949253) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
PubChem CID135949253
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4nc(/C=C(\O)c5ccc(Cl)cc5)c(=O)[nH]c4c3)CC2)c1C
InChIInChI=1S/C29H27ClN4O3/c1-18-4-3-5-26(19(18)2)33-12-14-34(15-13-33)29(37)21-8-11-23-24(16-21)32-28(36)25(31-23)17-27(35)20-6-9-22(30)10-7-20/h3-11,16-17,35H,12-15H2,1-2H3,(H,32,36)/b27-17-
InChIKeyUBGYFWIIUFBPGE-PKAZHMFMSA-N
XLogP5.21
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 136727445
3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
CID 136817919
7-[4-(furan-2-yl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 136727409
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
7-chloro-3-[(Z)-2-(4-fluorophenyl)-2-hydroxyethenyl]-1H-quinoxalin-2-one
CID 135493821
3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-(morpholine-4-carbonyl)-1H-quinoxalin-2-one
CID 136727434
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
(5,6-dichloro-3-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102498
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
3H-benzimidazol-5-yl-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 2472782
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one (CID 135949253) is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one is Cc1cccc(N2CCN(C(=O)c3ccc4nc(/C=C(\O)c5ccc(Cl)cc5)c(=O)[nH]c4c3)CC2)c1C.
What is the InChIKey of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
The InChIKey is UBGYFWIIUFBPGE-PKAZHMFMSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-18-4-3-5-26(19(18)2)33-12-14-34(15-13-33)29(37)21-8-11-23-24(16-21)32-28(36)25(31-23)17-27(35)20-6-9-22(30)10-7-20/h3-11,16-17,35H,12-15H2,1-2H3,(H,32,36)/b27-17-.
What are the key properties of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one has a molecular weight of 515.01 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 135949253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).