2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid

C28H24F3NO6 — CID 11663682

IUPAC2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3C#N)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C28H24F3NO6/c1-27(2,3)38-26(36)24-18(7-11-22(25(24)35)28(29,30)31)15-37-20-8-5-17(6-9-20)21-10-4-16(13-23(33)34)12-19(21)14-32/h4-12,35H,13,15H2,1-3H3,(H,33,34)
InChIKeyYDNORSLLRJTYCO-UHFFFAOYSA-N
MW527.50 g/mol
LogP6.11
Rot. Bonds7

About 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid

2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 11663682) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
PubChem CID11663682
Molecular FormulaC28H24F3NO6
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3C#N)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C28H24F3NO6/c1-27(2,3)38-26(36)24-18(7-11-22(25(24)35)28(29,30)31)15-37-20-8-5-17(6-9-20)21-10-4-16(13-23(33)34)12-19(21)14-32/h4-12,35H,13,15H2,1-3H3,(H,33,34)
InChIKeyYDNORSLLRJTYCO-UHFFFAOYSA-N
XLogP6.11
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119047
2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119246
tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 90984419
2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid
CID 11584574
tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11662127
tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 67119257
tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate
CID 86617414
tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate
CID 67119139
methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
CID 86617408
tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]-2-fluorophenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11712772
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 11663682) is 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3C#N)cc2)ccc(C(F)(F)F)c1O.
What is the InChIKey of 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is YDNORSLLRJTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO6/c1-27(2,3)38-26(36)24-18(7-11-22(25(24)35)28(29,30)31)15-37-20-8-5-17(6-9-20)21-10-4-16(13-23(33)34)12-19(21)14-32/h4-12,35H,13,15H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 527.50 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 11663682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).