2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C31H24F4N2O3 — CID 58730647

IUPAC2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(C(F)(F)F)cc1N1C(c2ccc(-c3cccc(C)c3)cc2)=Nc2c(F)cccc2C1CC(=O)O
InChIInChI=1S/C31H24F4N2O3/c1-18-5-3-6-21(15-18)19-9-11-20(12-10-19)30-36-29-23(7-4-8-24(29)32)25(17-28(38)39)37(30)26-16-22(31(33,34)35)13-14-27(26)40-2/h3-16,25H,17H2,1-2H3,(H,38,39)
InChIKeyMXMNRXDRMMWPJU-UHFFFAOYSA-N
MW548.54 g/mol
LogP7.94
Rot. Bonds6

About 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 58730647) has the molecular formula C31H24F4N2O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID58730647
Molecular FormulaC31H24F4N2O3
Molecular Weight548.54 g/mol
Exact Mass548.17
IUPAC Name2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(C(F)(F)F)cc1N1C(c2ccc(-c3cccc(C)c3)cc2)=Nc2c(F)cccc2C1CC(=O)O
InChIInChI=1S/C31H24F4N2O3/c1-18-5-3-6-21(15-18)19-9-11-20(12-10-19)30-36-29-23(7-4-8-24(29)32)25(17-28(38)39)37(30)26-16-22(31(33,34)35)13-14-27(26)40-2/h3-16,25H,17H2,1-2H3,(H,38,39)
InChIKeyMXMNRXDRMMWPJU-UHFFFAOYSA-N
XLogP7.94
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
CID 152647226
methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58730670
2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730639
2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 10391992
CID 175827916
CID 175827916
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 87684629
2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 176755766
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
CID 58824007
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 58730647) is 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid is COc1ccc(C(F)(F)F)cc1N1C(c2ccc(-c3cccc(C)c3)cc2)=Nc2c(F)cccc2C1CC(=O)O.
What is the InChIKey of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is MXMNRXDRMMWPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N2O3/c1-18-5-3-6-21(15-18)19-9-11-20(12-10-19)30-36-29-23(7-4-8-24(29)32)25(17-28(38)39)37(30)26-16-22(31(33,34)35)13-14-27(26)40-2/h3-16,25H,17H2,1-2H3,(H,38,39).
What are the key properties of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 548.54 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 58730647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).