3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid

C30H26Cl2N2O3 — CID 71059966

IUPAC3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid
SMILESCC(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1-c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H26Cl2N2O3/c1-19(34-26-13-8-21(9-14-26)20-6-10-24(31)11-7-20)27-15-12-25(32)18-28(27)22-2-4-23(5-3-22)30(37)33-17-16-29(35)36/h2-15,18-19,34H,16-17H2,1H3,(H,33,37)(H,35,36)
InChIKeyVTPFIFMNWSMPMA-UHFFFAOYSA-N
MW533.46 g/mol
LogP7.70
Rot. Bonds9

About 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid

3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 71059966) has the molecular formula C30H26Cl2N2O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid
PubChem CID71059966
Molecular FormulaC30H26Cl2N2O3
Molecular Weight533.46 g/mol
Exact Mass532.13
IUPAC Name3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid
SMILESCC(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1-c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H26Cl2N2O3/c1-19(34-26-13-8-21(9-14-26)20-6-10-24(31)11-7-20)27-15-12-25(32)18-28(27)22-2-4-23(5-3-22)30(37)33-17-16-29(35)36/h2-15,18-19,34H,16-17H2,1H3,(H,33,37)(H,35,36)
InChIKeyVTPFIFMNWSMPMA-UHFFFAOYSA-N
XLogP7.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid (CID 71059966) is 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid is CC(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1-c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is VTPFIFMNWSMPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O3/c1-19(34-26-13-8-21(9-14-26)20-6-10-24(31)11-7-20)27-15-12-25(32)18-28(27)22-2-4-23(5-3-22)30(37)33-17-16-29(35)36/h2-15,18-19,34H,16-17H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid?
3-[[4-[5-chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 533.46 g/mol, XLogP of 7.70, 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-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71059966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).