bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate

C34H32Cl2N2O4 — CID 67741749

IUPACbis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate
SMILESCC(OC(=O)/C=C\C(=O)OC(C)(c1ccc(Cl)cc1)C(N)c1ccccc1)(c1ccc(Cl)cc1)C(N)c1ccccc1
InChIInChI=1S/C34H32Cl2N2O4/c1-33(25-13-17-27(35)18-14-25,31(37)23-9-5-3-6-10-23)41-29(39)21-22-30(40)42-34(2,26-15-19-28(36)20-16-26)32(38)24-11-7-4-8-12-24/h3-22,31-32H,37-38H2,1-2H3/b22-21-
InChIKeyCKMBSZFRFLTVIX-DQRAZIAOSA-N
MW603.55 g/mol
LogP7.17
Rot. Bonds10

About bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate

bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate (PubChem CID 67741749) has the molecular formula C34H32Cl2N2O4 and a molecular weight of 603.55 g/mol. Its IUPAC name is bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate
PubChem CID67741749
Molecular FormulaC34H32Cl2N2O4
Molecular Weight603.55 g/mol
Exact Mass602.17
IUPAC Namebis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate
SMILESCC(OC(=O)/C=C\C(=O)OC(C)(c1ccc(Cl)cc1)C(N)c1ccccc1)(c1ccc(Cl)cc1)C(N)c1ccccc1
InChIInChI=1S/C34H32Cl2N2O4/c1-33(25-13-17-27(35)18-14-25,31(37)23-9-5-3-6-10-23)41-29(39)21-22-30(40)42-34(2,26-15-19-28(36)20-16-26)32(38)24-11-7-4-8-12-24/h3-22,31-32H,37-38H2,1-2H3/b22-21-
InChIKeyCKMBSZFRFLTVIX-DQRAZIAOSA-N
XLogP7.17
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate (CID 67741749) is bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate is CC(OC(=O)/C=C\C(=O)OC(C)(c1ccc(Cl)cc1)C(N)c1ccccc1)(c1ccc(Cl)cc1)C(N)c1ccccc1.
What is the InChIKey of bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate?
The InChIKey is CKMBSZFRFLTVIX-DQRAZIAOSA-N. The full InChI is InChI=1S/C34H32Cl2N2O4/c1-33(25-13-17-27(35)18-14-25,31(37)23-9-5-3-6-10-23)41-29(39)21-22-30(40)42-34(2,26-15-19-28(36)20-16-26)32(38)24-11-7-4-8-12-24/h3-22,31-32H,37-38H2,1-2H3/b22-21-.
What are the key properties of bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate?
bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate has a molecular weight of 603.55 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-(4-chlorophenyl)-1-phenylpropan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67741749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).