(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate

C24H17N3O5 — CID 27309743

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
SMILESNC(=O)c1ccc(COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O5/c25-23(28)16-10-11-17(22(12-16)27(30)31)14-32-24(29)19-13-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-13H,14H2,(H2,25,28)
InChIKeyDFWJEOOWGQVRIJ-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.27
Rot. Bonds6

About (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate

(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate (PubChem CID 27309743) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
PubChem CID27309743
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
SMILESNC(=O)c1ccc(COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O5/c25-23(28)16-10-11-17(22(12-16)27(30)31)14-32-24(29)19-13-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-13H,14H2,(H2,25,28)
InChIKeyDFWJEOOWGQVRIJ-UHFFFAOYSA-N
XLogP4.27
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.27
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'}

Analyze (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1418885
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
CID 24526613

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate (CID 27309743) is (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate is NC(=O)c1ccc(COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate?
The InChIKey is DFWJEOOWGQVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c25-23(28)16-10-11-17(22(12-16)27(30)31)14-32-24(29)19-13-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-13H,14H2,(H2,25,28).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate?
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 27309743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).