2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C24H27F3O4 — CID 71616173

IUPAC2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(C(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C24H27F3O4/c1-13-10-16(11-14(2)20(13)31-23(3,4)22(28)29)18-12-19(18)21(30-5)15-6-8-17(9-7-15)24(25,26)27/h6-11,18-19,21H,12H2,1-5H3,(H,28,29)
InChIKeyQVRHVECXDJEXQW-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.06
Rot. Bonds7

About 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 71616173) has the molecular formula C24H27F3O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID71616173
Molecular FormulaC24H27F3O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(C(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C24H27F3O4/c1-13-10-16(11-14(2)20(13)31-23(3,4)22(28)29)18-12-19(18)21(30-5)15-6-8-17(9-7-15)24(25,26)27/h6-11,18-19,21H,12H2,1-5H3,(H,28,29)
InChIKeyQVRHVECXDJEXQW-UHFFFAOYSA-N
XLogP6.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 625983
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CID 44441192
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CID 9911319
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CID 10003577
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CID 44353422
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CID 457129
CID 457129
CID 16737175
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CID 44353441
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CID 44353466
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CID 54584710
CID 54584710

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 71616173) is 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is COC(c1ccc(C(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is QVRHVECXDJEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4/c1-13-10-16(11-14(2)20(13)31-23(3,4)22(28)29)18-12-19(18)21(30-5)15-6-8-17(9-7-15)24(25,26)27/h6-11,18-19,21H,12H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 436.47 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71616173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).