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

C30H30F3NO7 — CID 67119246

IUPAC2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)ccc1CC(=O)O
InChIInChI=1S/C30H30F3NO7/c1-29(2,3)41-28(39)25-20(10-13-23(26(25)37)30(31,32)33)16-40-21-11-8-17(9-12-21)18-6-7-19(15-24(35)36)22(14-18)27(38)34(4)5/h6-14,37H,15-16H2,1-5H3,(H,35,36)
InChIKeyWHPGCJUZGPSJMI-UHFFFAOYSA-N
MW573.56 g/mol
LogP5.94
Rot. Bonds8

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

2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 67119246) has the molecular formula C30H30F3NO7 and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
PubChem CID67119246
Molecular FormulaC30H30F3NO7
Molecular Weight573.56 g/mol
Exact Mass573.20
IUPAC Name2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)ccc1CC(=O)O
InChIInChI=1S/C30H30F3NO7/c1-29(2,3)41-28(39)25-20(10-13-23(26(25)37)30(31,32)33)16-40-21-11-8-17(9-12-21)18-6-7-19(15-24(35)36)22(14-18)27(38)34(4)5/h6-14,37H,15-16H2,1-5H3,(H,35,36)
InChIKeyWHPGCJUZGPSJMI-UHFFFAOYSA-N
XLogP5.94
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 67119246) is 2-[2-(dimethylcarbamoyl)-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-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is CN(C)C(=O)c1cc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)ccc1CC(=O)O.
What is the InChIKey of 2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is WHPGCJUZGPSJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO7/c1-29(2,3)41-28(39)25-20(10-13-23(26(25)37)30(31,32)33)16-40-21-11-8-17(9-12-21)18-6-7-19(15-24(35)36)22(14-18)27(38)34(4)5/h6-14,37H,15-16H2,1-5H3,(H,35,36).
What are the key properties of 2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 573.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 67119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).