3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid

C14H15F3O4 — CID 117489469

IUPAC3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)cc(C(F)(F)F)c1O
InChIInChI=1S/C14H15F3O4/c1-21-11-5-8(4-10(13(11)20)14(15,16)17)9(6-12(18)19)7-2-3-7/h4-5,7,9,20H,2-3,6H2,1H3,(H,18,19)
InChIKeyVGJGBAPCXNEJTL-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.39
Rot. Bonds5

About 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid

3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117489469) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117489469
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)cc(C(F)(F)F)c1O
InChIInChI=1S/C14H15F3O4/c1-21-11-5-8(4-10(13(11)20)14(15,16)17)9(6-12(18)19)7-2-3-7/h4-5,7,9,20H,2-3,6H2,1H3,(H,18,19)
InChIKeyVGJGBAPCXNEJTL-UHFFFAOYSA-N
XLogP3.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(3-fluoro-5-methoxyphenyl)propanoic acid
CID 117348798
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
CID 117495334
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-cyclopropyl-3-(7-methoxy-1-benzofuran-5-yl)propanoic acid
CID 117404625
3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117472174
3-(4-tert-butyl-5-methoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117469295
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117406906
3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
CID 117107864
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid (CID 117489469) is 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid is COc1cc(C(CC(=O)O)C2CC2)cc(C(F)(F)F)c1O.
What is the InChIKey of 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VGJGBAPCXNEJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-21-11-5-8(4-10(13(11)20)14(15,16)17)9(6-12(18)19)7-2-3-7/h4-5,7,9,20H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 304.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117489469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).