2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C31H24F4N2O2 — CID 58730639

IUPAC2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCc1cccc(-c2ccc(C3=Nc4c(F)cc(C)cc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C31H24F4N2O2/c1-18-5-3-6-22(13-18)20-9-11-21(12-10-20)30-36-29-25(14-19(2)15-26(29)32)27(17-28(38)39)37(30)24-8-4-7-23(16-24)31(33,34)35/h3-16,27H,17H2,1-2H3,(H,38,39)
InChIKeyLJIQRCCGRGUPRC-UHFFFAOYSA-N
MW532.54 g/mol
LogP8.24
Rot. Bonds5

About 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 58730639) has the molecular formula C31H24F4N2O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID58730639
Molecular FormulaC31H24F4N2O2
Molecular Weight532.54 g/mol
Exact Mass532.18
IUPAC Name2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCc1cccc(-c2ccc(C3=Nc4c(F)cc(C)cc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C31H24F4N2O2/c1-18-5-3-6-22(13-18)20-9-11-21(12-10-20)30-36-29-25(14-19(2)15-26(29)32)27(17-28(38)39)37(30)24-8-4-7-23(16-24)31(33,34)35/h3-16,27H,17H2,1-2H3,(H,38,39)
InChIKeyLJIQRCCGRGUPRC-UHFFFAOYSA-N
XLogP8.24
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid with MolForge

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Related Compounds

2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 10391992
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730647
methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 142891408
2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid
CID 87544211
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824043
4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
CID 18444409
2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 18444406
2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58941067
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993540
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 58730639) is 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is Cc1cccc(-c2ccc(C3=Nc4c(F)cc(C)cc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is LJIQRCCGRGUPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N2O2/c1-18-5-3-6-22(13-18)20-9-11-21(12-10-20)30-36-29-25(14-19(2)15-26(29)32)27(17-28(38)39)37(30)24-8-4-7-23(16-24)31(33,34)35/h3-16,27H,17H2,1-2H3,(H,38,39).
What are the key properties of 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 532.54 g/mol, XLogP of 8.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 58730639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).