3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid

C25H25F2NO4 — CID 169291901

IUPAC3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid
SMILESCOc1cc(-c2ccc(NCCC(=O)O)cc2COCc2ccccc2)ccc1C(F)F
InChIInChI=1S/C25H25F2NO4/c1-31-23-14-18(7-9-22(23)25(26)27)21-10-8-20(28-12-11-24(29)30)13-19(21)16-32-15-17-5-3-2-4-6-17/h2-10,13-14,25,28H,11-12,15-16H2,1H3,(H,29,30)
InChIKeyGVGBQZAECIIJNH-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.90
Rot. Bonds11

About 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid

3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid (PubChem CID 169291901) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid
PubChem CID169291901
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid
SMILESCOc1cc(-c2ccc(NCCC(=O)O)cc2COCc2ccccc2)ccc1C(F)F
InChIInChI=1S/C25H25F2NO4/c1-31-23-14-18(7-9-22(23)25(26)27)21-10-8-20(28-12-11-24(29)30)13-19(21)16-32-15-17-5-3-2-4-6-17/h2-10,13-14,25,28H,11-12,15-16H2,1H3,(H,29,30)
InChIKeyGVGBQZAECIIJNH-UHFFFAOYSA-N
XLogP5.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid (CID 169291901) is 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid is COc1cc(-c2ccc(NCCC(=O)O)cc2COCc2ccccc2)ccc1C(F)F.
What is the InChIKey of 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid?
The InChIKey is GVGBQZAECIIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-31-23-14-18(7-9-22(23)25(26)27)21-10-8-20(28-12-11-24(29)30)13-19(21)16-32-15-17-5-3-2-4-6-17/h2-10,13-14,25,28H,11-12,15-16H2,1H3,(H,29,30).
What are the key properties of 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid?
3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid has a molecular weight of 441.47 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid is sourced from PubChem (CID 169291901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).