2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid

C27H20Cl2FNO4 — CID 22490144

IUPAC2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc(-c2cccc(F)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2FNO4/c28-19-9-11-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-21-10-12-25(35-21)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16H2,(H,33,34)
InChIKeyLCROEDCBWYUILI-UHFFFAOYSA-N
MW512.36 g/mol
LogP6.73
Rot. Bonds8

About 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid

2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 22490144) has the molecular formula C27H20Cl2FNO4 and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
PubChem CID22490144
Molecular FormulaC27H20Cl2FNO4
Molecular Weight512.36 g/mol
Exact Mass511.08
IUPAC Name2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc(-c2cccc(F)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2FNO4/c28-19-9-11-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-21-10-12-25(35-21)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16H2,(H,33,34)
InChIKeyLCROEDCBWYUILI-UHFFFAOYSA-N
XLogP6.73
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic 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

(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid
CID 22490172
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490166
2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10187549
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid (CID 22490144) is 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N(Cc1ccc(-c2cccc(F)c2)o1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is LCROEDCBWYUILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FNO4/c28-19-9-11-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-21-10-12-25(35-21)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16H2,(H,33,34).
What are the key properties of 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 512.36 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22490144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).