2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid

C18H15F4NO5 — CID 135191375

IUPAC2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(OC(F)F)c(OC(F)F)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15F4NO5/c19-17(20)27-13-7-5-10(9-14(13)28-18(21)22)6-8-15(24)23-12-4-2-1-3-11(12)16(25)26/h1-5,7,9,17-18H,6,8H2,(H,23,24)(H,25,26)
InChIKeyOBWPLXBGJHTKOI-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.16
Rot. Bonds9

About 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid

2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid (PubChem CID 135191375) has the molecular formula C18H15F4NO5 and a molecular weight of 401.31 g/mol. Its IUPAC name is 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid
PubChem CID135191375
Molecular FormulaC18H15F4NO5
Molecular Weight401.31 g/mol
Exact Mass401.09
IUPAC Name2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(OC(F)F)c(OC(F)F)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15F4NO5/c19-17(20)27-13-7-5-10(9-14(13)28-18(21)22)6-8-15(24)23-12-4-2-1-3-11(12)16(25)26/h1-5,7,9,17-18H,6,8H2,(H,23,24)(H,25,26)
InChIKeyOBWPLXBGJHTKOI-UHFFFAOYSA-N
XLogP4.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic 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

2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid
CID 134470018
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
CID 115341270
N-[2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8019876
2-[3-(3,4-diethoxyphenyl)propanoylamino]benzamide
CID 30395458
N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide
CID 28579202
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 5196396
N-[2-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 25499840
[2-(2-benzoylanilino)-2-oxoethyl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 2514338
2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid (CID 135191375) is 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(OC(F)F)c(OC(F)F)c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid?
The InChIKey is OBWPLXBGJHTKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO5/c19-17(20)27-13-7-5-10(9-14(13)28-18(21)22)6-8-15(24)23-12-4-2-1-3-11(12)16(25)26/h1-5,7,9,17-18H,6,8H2,(H,23,24)(H,25,26).
What are the key properties of 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid?
2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid has a molecular weight of 401.31 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 135191375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).