N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide

C25H20ClN3O4 — CID 135949251

IUPACN-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
SMILESCOc1ccc(/C(O)=C/c2nc3ccc(C(=O)NCc4ccccc4Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C25H20ClN3O4/c1-33-18-9-6-15(7-10-18)23(30)13-22-25(32)29-21-12-16(8-11-20(21)28-22)24(31)27-14-17-4-2-3-5-19(17)26/h2-13,30H,14H2,1H3,(H,27,31)(H,29,32)/b23-13-
InChIKeyFPFITKAHQGKZFE-QRVIBDJDSA-N
MW461.91 g/mol
LogP4.57
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide

N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide (PubChem CID 135949251) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
PubChem CID135949251
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
SMILESCOc1ccc(/C(O)=C/c2nc3ccc(C(=O)NCc4ccccc4Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C25H20ClN3O4/c1-33-18-9-6-15(7-10-18)23(30)13-22-25(32)29-21-12-16(8-11-20(21)28-22)24(31)27-14-17-4-2-3-5-19(17)26/h2-13,30H,14H2,1H3,(H,27,31)(H,29,32)/b23-13-
InChIKeyFPFITKAHQGKZFE-QRVIBDJDSA-N
XLogP4.57
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide (CID 135949251) is N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide is COc1ccc(/C(O)=C/c2nc3ccc(C(=O)NCc4ccccc4Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The InChIKey is FPFITKAHQGKZFE-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-33-18-9-6-15(7-10-18)23(30)13-22-25(32)29-21-12-16(8-11-20(21)28-22)24(31)27-14-17-4-2-3-5-19(17)26/h2-13,30H,14H2,1H3,(H,27,31)(H,29,32)/b23-13-.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 135949251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).