benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate

C31H21F5N2O4 — CID 123907237

About benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate

benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate (PubChem CID 123907237) has the molecular formula C31H21F5N2O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate
• PubChem CID: 123907237
• Molecular Formula: C31H21F5N2O4
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.14
• IUPAC Name: benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate
• SMILES: Cc1cc(F)cc(F)c1Cn1cnc(=O)c2cc(Oc3c(C(=O)OCc4ccccc4)cccc3C(F)(F)F)ccc21
• InChI: InChI=1S/C31H21F5N2O4/c1-18-12-20(32)13-26(33)24(18)15-38-17-37-29(39)23-14-21(10-11-27(23)38)42-28-22(8-5-9-25(28)31(34,35)36)30(40)41-16-19-6-3-2-4-7-19/h2-14,17H,15-16H2,1H3
• InChIKey: XXDOZTFVHSTLHN-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate?

The IUPAC name of benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate (CID 123907237) is benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate.

What is the SMILES notation for benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate?

The canonical SMILES for benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate is Cc1cc(F)cc(F)c1Cn1cnc(=O)c2cc(Oc3c(C(=O)OCc4ccccc4)cccc3C(F)(F)F)ccc21.

What is the InChIKey of benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate?

The InChIKey is XXDOZTFVHSTLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F5N2O4/c1-18-12-20(32)13-26(33)24(18)15-38-17-37-29(39)23-14-21(10-11-27(23)38)42-28-22(8-5-9-25(28)31(34,35)36)30(40)41-16-19-6-3-2-4-7-19/h2-14,17H,15-16H2,1H3.

What are the key properties of benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate?

benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate has a molecular weight of 580.51 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 123907237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).