3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid

C28H22Cl2N2O2 — CID 11156045

IUPAC3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid
SMILESO=C(O)C(c1ccccc1)C(c1ccccc1)N(/C=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2N2O2/c29-22-11-15-24(16-12-22)31-19-32(25-17-13-23(30)14-18-25)27(21-9-5-2-6-10-21)26(28(33)34)20-7-3-1-4-8-20/h1-19,26-27H,(H,33,34)/b31-19+
InChIKeyAKSQPWWEAICCGP-ZCTHSVRISA-N
MW489.40 g/mol
LogP7.77
Rot. Bonds8

About 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid

3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid (PubChem CID 11156045) has the molecular formula C28H22Cl2N2O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid
PubChem CID11156045
Molecular FormulaC28H22Cl2N2O2
Molecular Weight489.40 g/mol
Exact Mass488.11
IUPAC Name3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid
SMILESO=C(O)C(c1ccccc1)C(c1ccccc1)N(/C=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2N2O2/c29-22-11-15-24(16-12-22)31-19-32(25-17-13-23(30)14-18-25)27(21-9-5-2-6-10-21)26(28(33)34)20-7-3-1-4-8-20/h1-19,26-27H,(H,33,34)/b31-19+
InChIKeyAKSQPWWEAICCGP-ZCTHSVRISA-N
XLogP7.77
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid?
The IUPAC name of 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid (CID 11156045) is 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid?
The canonical SMILES for 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid is O=C(O)C(c1ccccc1)C(c1ccccc1)N(/C=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid?
The InChIKey is AKSQPWWEAICCGP-ZCTHSVRISA-N. The full InChI is InChI=1S/C28H22Cl2N2O2/c29-22-11-15-24(16-12-22)31-19-32(25-17-13-23(30)14-18-25)27(21-9-5-2-6-10-21)26(28(33)34)20-7-3-1-4-8-20/h1-19,26-27H,(H,33,34)/b31-19+.
What are the key properties of 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid?
3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid has a molecular weight of 489.40 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid is sourced from PubChem (CID 11156045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).