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

C30H24F2N2O4 — CID 18685247

IUPAC(4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
SMILESCOc1ccc(CN2C(=O)N(C(=O)Oc3ccc(C)cc3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C30H24F2N2O4/c1-19-7-12-23(13-8-19)38-30(36)34-28(21-11-16-25(31)26(32)17-21)24-5-3-4-6-27(24)33(29(34)35)18-20-9-14-22(37-2)15-10-20/h3-17,28H,18H2,1-2H3
InChIKeyQRKNJQABUBMBBT-UHFFFAOYSA-N
MW514.53 g/mol
LogP7.01
Rot. Bonds5

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

(4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate (PubChem CID 18685247) has the molecular formula C30H24F2N2O4 and a molecular weight of 514.53 g/mol. Its IUPAC name is (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
PubChem CID18685247
Molecular FormulaC30H24F2N2O4
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Name(4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
SMILESCOc1ccc(CN2C(=O)N(C(=O)Oc3ccc(C)cc3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C30H24F2N2O4/c1-19-7-12-23(13-8-19)38-30(36)34-28(21-11-16-25(31)26(32)17-21)24-5-3-4-6-27(24)33(29(34)35)18-20-9-14-22(37-2)15-10-20/h3-17,28H,18H2,1-2H3
InChIKeyQRKNJQABUBMBBT-UHFFFAOYSA-N
XLogP7.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The IUPAC name of (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate (CID 18685247) is (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate is COc1ccc(CN2C(=O)N(C(=O)Oc3ccc(C)cc3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1.
What is the InChIKey of (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The InChIKey is QRKNJQABUBMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N2O4/c1-19-7-12-23(13-8-19)38-30(36)34-28(21-11-16-25(31)26(32)17-21)24-5-3-4-6-27(24)33(29(34)35)18-20-9-14-22(37-2)15-10-20/h3-17,28H,18H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
(4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate is sourced from PubChem (CID 18685247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).