2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid

C30H24Cl2FNO3 — CID 66774676

IUPAC2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(Cc2cccc(F)c2)C(=O)CCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C30H24Cl2FNO3/c31-27-9-4-10-28(32)26(27)15-16-29(35)34(19-21-5-3-6-23(33)17-21)18-20-11-13-22(14-12-20)24-7-1-2-8-25(24)30(36)37/h1-14,17H,15-16,18-19H2,(H,36,37)
InChIKeyKOYIDYIKRCXFTJ-UHFFFAOYSA-N
MW536.43 g/mol
LogP7.66
Rot. Bonds9

About 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid

2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid (PubChem CID 66774676) has the molecular formula C30H24Cl2FNO3 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid
PubChem CID66774676
Molecular FormulaC30H24Cl2FNO3
Molecular Weight536.43 g/mol
Exact Mass535.11
IUPAC Name2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(Cc2cccc(F)c2)C(=O)CCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C30H24Cl2FNO3/c31-27-9-4-10-28(32)26(27)15-16-29(35)34(19-21-5-3-6-23(33)17-21)18-20-11-13-22(14-12-20)24-7-1-2-8-25(24)30(36)37/h1-14,17H,15-16,18-19H2,(H,36,37)
InChIKeyKOYIDYIKRCXFTJ-UHFFFAOYSA-N
XLogP7.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid (CID 66774676) is 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(Cc2cccc(F)c2)C(=O)CCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is KOYIDYIKRCXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2FNO3/c31-27-9-4-10-28(32)26(27)15-16-29(35)34(19-21-5-3-6-23(33)17-21)18-20-11-13-22(14-12-20)24-7-1-2-8-25(24)30(36)37/h1-14,17H,15-16,18-19H2,(H,36,37).
What are the key properties of 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid?
2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 536.43 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).