3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid

C17H23FO4 — CID 117495334

IUPAC3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(C(C)(C)F)c(OC)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C17H23FO4/c1-17(2,18)13-9-14(21-3)12(7-15(13)22-4)11(8-16(19)20)10-5-6-10/h7,9-11H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyOJNYUTSJOIDIBE-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.88
Rot. Bonds7

About 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid

3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid (PubChem CID 117495334) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
PubChem CID117495334
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(C(C)(C)F)c(OC)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C17H23FO4/c1-17(2,18)13-9-14(21-3)12(7-15(13)22-4)11(8-16(19)20)10-5-6-10/h7,9-11H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyOJNYUTSJOIDIBE-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-(4-tert-butyl-5-methoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117469295
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-cyclopropyl-3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 117410129
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117489469
3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
CID 117478149
3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117434403
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid (CID 117495334) is 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid is COc1cc(C(C)(C)F)c(OC)cc1C(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid?
The InChIKey is OJNYUTSJOIDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-17(2,18)13-9-14(21-3)12(7-15(13)22-4)11(8-16(19)20)10-5-6-10/h7,9-11H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid?
3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid has a molecular weight of 310.37 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 117495334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).