(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate

C29H21F2N3O6 — CID 22625966

IUPAC(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
SMILESCOc1ccc(CN2C(=O)N(C(=O)Oc3ccc([N+](=O)[O-])cc3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C29H21F2N3O6/c1-39-21-11-6-18(7-12-21)17-32-26-5-3-2-4-23(26)27(19-8-15-24(30)25(31)16-19)33(28(32)35)29(36)40-22-13-9-20(10-14-22)34(37)38/h2-16,27H,17H2,1H3
InChIKeyHZWXJNKLMPTYHQ-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.61
Rot. Bonds6

About (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate

(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate (PubChem CID 22625966) has the molecular formula C29H21F2N3O6 and a molecular weight of 545.50 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
PubChem CID22625966
Molecular FormulaC29H21F2N3O6
Molecular Weight545.50 g/mol
Exact Mass545.14
IUPAC Name(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
SMILESCOc1ccc(CN2C(=O)N(C(=O)Oc3ccc([N+](=O)[O-])cc3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C29H21F2N3O6/c1-39-21-11-6-18(7-12-21)17-32-26-5-3-2-4-23(26)27(19-8-15-24(30)25(31)16-19)33(28(32)35)29(36)40-22-13-9-20(10-14-22)34(37)38/h2-16,27H,17H2,1H3
InChIKeyHZWXJNKLMPTYHQ-UHFFFAOYSA-N
XLogP6.61
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
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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Related Compounds

(4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
CID 18685247
4-(3,4-Difluorophenyl)-1-(4-methoxybenzyl)-3,4-dihydro-quinazolin-2-one
CID 22625979
(4-Nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate
CID 22993525
1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate
CID 54282532
(4-Nitrophenyl) 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 57794683
(4-Nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate
CID 70294552
(4-nitrophenyl) 5-cyclopropyl-6-(3,4-difluorophenyl)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 140427530
(4-nitrophenyl) 6-(3,4-difluorophenyl)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 140427531
(4-nitrophenyl) 6-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 140427532
(N-[3-(4-benzylpiperidin-1-yl)propyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-methoxyanilino) 2,2,2-trifluoroacetate
CID 141588696
(4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
CID 142008366
(4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156795929

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate (CID 22625966) is (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate is COc1ccc(CN2C(=O)N(C(=O)Oc3ccc([N+](=O)[O-])cc3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1.
What is the InChIKey of (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The InChIKey is HZWXJNKLMPTYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O6/c1-39-21-11-6-18(7-12-21)17-32-26-5-3-2-4-23(26)27(19-8-15-24(30)25(31)16-19)33(28(32)35)29(36)40-22-13-9-20(10-14-22)34(37)38/h2-16,27H,17H2,1H3.
What are the key properties of (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate has a molecular weight of 545.50 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate is sourced from PubChem (CID 22625966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).