1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H26F4O6 — CID 11497612

IUPAC1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(C4(C(=O)O)CC4)c(F)c3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C29H26F4O6/c1-27(2,3)39-25(35)23-18(7-11-21(24(23)34)29(31,32)33)15-38-19-8-4-16(5-9-19)17-6-10-20(22(30)14-17)28(12-13-28)26(36)37/h4-11,14,34H,12-13,15H2,1-3H3,(H,36,37)
InChIKeyXPLIWWINROHJFV-UHFFFAOYSA-N
MW546.51 g/mol
LogP6.87
Rot. Bonds7

About 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11497612) has the molecular formula C29H26F4O6 and a molecular weight of 546.51 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID11497612
Molecular FormulaC29H26F4O6
Molecular Weight546.51 g/mol
Exact Mass546.17
IUPAC Name1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(C4(C(=O)O)CC4)c(F)c3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C29H26F4O6/c1-27(2,3)39-25(35)23-18(7-11-21(24(23)34)29(31,32)33)15-38-19-8-4-16(5-9-19)17-6-10-20(22(30)14-17)28(12-13-28)26(36)37/h4-11,14,34H,12-13,15H2,1-3H3,(H,36,37)
InChIKeyXPLIWWINROHJFV-UHFFFAOYSA-N
XLogP6.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 11497612) is 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(C4(C(=O)O)CC4)c(F)c3)cc2)ccc(C(F)(F)F)c1O.
What is the InChIKey of 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XPLIWWINROHJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4O6/c1-27(2,3)39-25(35)23-18(7-11-21(24(23)34)29(31,32)33)15-38-19-8-4-16(5-9-19)17-6-10-20(22(30)14-17)28(12-13-28)26(36)37/h4-11,14,34H,12-13,15H2,1-3H3,(H,36,37).
What are the key properties of 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 546.51 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11497612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).