3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid

C29H23Cl3N2O3 — CID 71060230

IUPAC3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C29H23Cl3N2O3/c30-22-8-5-21(17-34-24-10-6-18(7-11-24)25-12-9-23(31)16-27(25)32)26(15-22)19-1-3-20(4-2-19)29(37)33-14-13-28(35)36/h1-12,15-16,34H,13-14,17H2,(H,33,37)(H,35,36)
InChIKeyUOXBWPOEKZEVKV-UHFFFAOYSA-N
MW553.87 g/mol
LogP7.80
Rot. Bonds9

About 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid

3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 71060230) has the molecular formula C29H23Cl3N2O3 and a molecular weight of 553.87 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
PubChem CID71060230
Molecular FormulaC29H23Cl3N2O3
Molecular Weight553.87 g/mol
Exact Mass552.08
IUPAC Name3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C29H23Cl3N2O3/c30-22-8-5-21(17-34-24-10-6-18(7-11-24)25-12-9-23(31)16-27(25)32)26(15-22)19-1-3-20(4-2-19)29(37)33-14-13-28(35)36/h1-12,15-16,34H,13-14,17H2,(H,33,37)(H,35,36)
InChIKeyUOXBWPOEKZEVKV-UHFFFAOYSA-N
XLogP7.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059986
3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146240025
3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid
CID 134265411
3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid
CID 71472344
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
CID 22944663
3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
3-[[5-[2-[[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89235910
3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18679913
3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060064
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid (CID 71060230) is 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is UOXBWPOEKZEVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3N2O3/c30-22-8-5-21(17-34-24-10-6-18(7-11-24)25-12-9-23(31)16-27(25)32)26(15-22)19-1-3-20(4-2-19)29(37)33-14-13-28(35)36/h1-12,15-16,34H,13-14,17H2,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid?
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 553.87 g/mol, XLogP of 7.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71060230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).