(4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate

C29H21F2N3O6 — CID 70294552

IUPAC(4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate
SMILESCOc1ccc(Cc2cccc3c2C(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N3)cc1
InChIInChI=1S/C29H21F2N3O6/c1-39-21-10-5-17(6-11-21)15-18-3-2-4-25-26(18)27(19-7-14-23(30)24(31)16-19)33(28(35)32-25)29(36)40-22-12-8-20(9-13-22)34(37)38/h2-14,16,27H,15H2,1H3,(H,32,35)
InChIKeyCQLPACZGXAXZDA-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.61
Rot. Bonds6

About (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate

(4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate (PubChem CID 70294552) has the molecular formula C29H21F2N3O6 and a molecular weight of 545.50 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate
PubChem CID70294552
Molecular FormulaC29H21F2N3O6
Molecular Weight545.50 g/mol
Exact Mass545.14
IUPAC Name(4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate
SMILESCOc1ccc(Cc2cccc3c2C(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N3)cc1
InChIInChI=1S/C29H21F2N3O6/c1-39-21-10-5-17(6-11-21)15-18-3-2-4-25-26(18)27(19-7-14-23(30)24(31)16-19)33(28(35)32-25)29(36)40-22-12-8-20(9-13-22)34(37)38/h2-14,16,27H,15H2,1H3,(H,32,35)
InChIKeyCQLPACZGXAXZDA-UHFFFAOYSA-N
XLogP6.61
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.61
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-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate (CID 70294552) is (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate is COc1ccc(Cc2cccc3c2C(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N3)cc1.
What is the InChIKey of (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate?
The InChIKey is CQLPACZGXAXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O6/c1-39-21-10-5-17(6-11-21)15-18-3-2-4-25-26(18)27(19-7-14-23(30)24(31)16-19)33(28(35)32-25)29(36)40-22-12-8-20(9-13-22)34(37)38/h2-14,16,27H,15H2,1H3,(H,32,35).
What are the key properties of (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate?
(4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate has a molecular weight of 545.50 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazoline-3-carboxylate is sourced from PubChem (CID 70294552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).