3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid

C25H19ClN4O3 — CID 10874182

IUPAC3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid
SMILESCc1cc2nc(C(=O)O)c(C(=O)Nc3ccc(/N=C/c4ccc(Cl)cc4)cc3)nc2cc1C
InChIInChI=1S/C25H19ClN4O3/c1-14-11-20-21(12-15(14)2)30-23(25(32)33)22(29-20)24(31)28-19-9-7-18(8-10-19)27-13-16-3-5-17(26)6-4-16/h3-13H,1-2H3,(H,28,31)(H,32,33)/b27-13+
InChIKeyNLBTVBGBDAASIT-UVHMKAGCSA-N
MW458.91 g/mol
LogP5.60
Rot. Bonds5

About 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid

3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid (PubChem CID 10874182) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid
PubChem CID10874182
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid
SMILESCc1cc2nc(C(=O)O)c(C(=O)Nc3ccc(/N=C/c4ccc(Cl)cc4)cc3)nc2cc1C
InChIInChI=1S/C25H19ClN4O3/c1-14-11-20-21(12-15(14)2)30-23(25(32)33)22(29-20)24(31)28-19-9-7-18(8-10-19)27-13-16-3-5-17(26)6-4-16/h3-13H,1-2H3,(H,28,31)(H,32,33)/b27-13+
InChIKeyNLBTVBGBDAASIT-UVHMKAGCSA-N
XLogP5.60
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid?
The IUPAC name of 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid (CID 10874182) is 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid is Cc1cc2nc(C(=O)O)c(C(=O)Nc3ccc(/N=C/c4ccc(Cl)cc4)cc3)nc2cc1C.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid?
The InChIKey is NLBTVBGBDAASIT-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-14-11-20-21(12-15(14)2)30-23(25(32)33)22(29-20)24(31)28-19-9-7-18(8-10-19)27-13-16-3-5-17(26)6-4-16/h3-13H,1-2H3,(H,28,31)(H,32,33)/b27-13+.
What are the key properties of 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid?
3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid has a molecular weight of 458.91 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)methylideneamino]phenyl]carbamoyl]-6,7-dimethylquinoxaline-2-carboxylic acid is sourced from PubChem (CID 10874182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).