2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid

C29H27F3N2O6S — CID 19781930

IUPAC2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O6S/c1-3-4-9-25-33-24-15-14-20(41(2,38)39)16-22(24)27(35)34(25)17-18-10-12-19(13-11-18)40-26(28(36)37)21-7-5-6-8-23(21)29(30,31)32/h5-8,10-16,26H,3-4,9,17H2,1-2H3,(H,36,37)
InChIKeyWCNAISPFOZLKSE-UHFFFAOYSA-N
MW588.60 g/mol
LogP5.41
Rot. Bonds10

About 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid

2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 19781930) has the molecular formula C29H27F3N2O6S and a molecular weight of 588.60 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID19781930
Molecular FormulaC29H27F3N2O6S
Molecular Weight588.60 g/mol
Exact Mass588.15
IUPAC Name2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O6S/c1-3-4-9-25-33-24-15-14-20(41(2,38)39)16-22(24)27(35)34(25)17-18-10-12-19(13-11-18)40-26(28(36)37)21-7-5-6-8-23(21)29(30,31)32/h5-8,10-16,26H,3-4,9,17H2,1-2H3,(H,36,37)
InChIKeyWCNAISPFOZLKSE-UHFFFAOYSA-N
XLogP5.41
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide
CID 54285542
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781922
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
CID 19781904
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole
CID 101126088
2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid
CID 22407344
2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781778
2-(2-chlorophenyl)-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid
CID 10049400
2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 23585797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 19781930) is 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid is CCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is WCNAISPFOZLKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O6S/c1-3-4-9-25-33-24-15-14-20(41(2,38)39)16-22(24)27(35)34(25)17-18-10-12-19(13-11-18)40-26(28(36)37)21-7-5-6-8-23(21)29(30,31)32/h5-8,10-16,26H,3-4,9,17H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid?
2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 588.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 19781930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).