4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one

C22H17N3O4 — CID 23473427

IUPAC4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one
SMILESCOc1ccc(Nc2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H17N3O4/c1-29-17-13-11-15(12-14-17)23-20-18-9-5-6-10-19(18)24(16-7-3-2-4-8-16)22(26)21(20)25(27)28/h2-14,23H,1H3
InChIKeyYTRWYSSXTRHWLR-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.65
Rot. Bonds5

About 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one

4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one (PubChem CID 23473427) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one.

Molecular Properties

Compound Name4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one
PubChem CID23473427
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one
SMILESCOc1ccc(Nc2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H17N3O4/c1-29-17-13-11-15(12-14-17)23-20-18-9-5-6-10-19(18)24(16-7-3-2-4-8-16)22(26)21(20)25(27)28/h2-14,23H,1H3
InChIKeyYTRWYSSXTRHWLR-UHFFFAOYSA-N
XLogP4.65
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one?
The IUPAC name of 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one (CID 23473427) is 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one.
What is the SMILES notation for 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one?
The canonical SMILES for 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one is COc1ccc(Nc2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one?
The InChIKey is YTRWYSSXTRHWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-29-17-13-11-15(12-14-17)23-20-18-9-5-6-10-19(18)24(16-7-3-2-4-8-16)22(26)21(20)25(27)28/h2-14,23H,1H3.
What are the key properties of 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one?
4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one has a molecular weight of 387.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one is sourced from PubChem (CID 23473427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).