2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid

C30H20F6N2O2 — CID 87544211

IUPAC2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid
SMILESCC(C(=O)O)C1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2F)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H20F6N2O2/c1-16(29(39)40)27-23-6-3-7-24(32)26(23)37-28(38(27)21-5-2-4-19(15-21)30(34,35)36)22-13-10-18(14-25(22)33)17-8-11-20(31)12-9-17/h2-16,27H,1H3,(H,39,40)
InChIKeyBZOJZTUNWUCHTC-UHFFFAOYSA-N
MW554.49 g/mol
LogP8.15
Rot. Bonds5

About 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid

2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid (PubChem CID 87544211) has the molecular formula C30H20F6N2O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid
PubChem CID87544211
Molecular FormulaC30H20F6N2O2
Molecular Weight554.49 g/mol
Exact Mass554.14
IUPAC Name2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid
SMILESCC(C(=O)O)C1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2F)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H20F6N2O2/c1-16(29(39)40)27-23-6-3-7-24(32)26(23)37-28(38(27)21-5-2-4-19(15-21)30(34,35)36)22-13-10-18(14-25(22)33)17-8-11-20(31)12-9-17/h2-16,27H,1H3,(H,39,40)
InChIKeyBZOJZTUNWUCHTC-UHFFFAOYSA-N
XLogP8.15
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 142891408
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-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730647
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
methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58730670
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679369
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
CID 152647226
3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 2868328
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 40936943
(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 11652705
2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824043

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid?
The IUPAC name of 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid (CID 87544211) is 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid.
What is the SMILES notation for 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid?
The canonical SMILES for 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid is CC(C(=O)O)C1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2F)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid?
The InChIKey is BZOJZTUNWUCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6N2O2/c1-16(29(39)40)27-23-6-3-7-24(32)26(23)37-28(38(27)21-5-2-4-19(15-21)30(34,35)36)22-13-10-18(14-25(22)33)17-8-11-20(31)12-9-17/h2-16,27H,1H3,(H,39,40).
What are the key properties of 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid?
2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid has a molecular weight of 554.49 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid is sourced from PubChem (CID 87544211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).