methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate

C44H39Cl2N3O4 — CID 51346510

About methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate

methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate (PubChem CID 51346510) has the molecular formula C44H39Cl2N3O4 and a molecular weight of 744.72 g/mol. Its IUPAC name is methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate
• PubChem CID: 51346510
• Molecular Formula: C44H39Cl2N3O4
• Molecular Weight: 744.72 g/mol
• Exact Mass: 743.23
• IUPAC Name: methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate
• SMILES: COC(=O)/C=C1\C(Cc2ccccc2)C2(C(=C(C)C(=O)OC)N1c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C44H39Cl2N3O4/c1-30(43(51)53-3)42-44(37(26-31-12-6-4-7-13-31)40(27-41(50)52-2)49(42)36-14-8-5-9-15-36)47(28-32-18-22-34(45)23-19-32)38-16-10-11-17-39(38)48(44)29-33-20-24-35(46)25-21-33/h4-25,27,37H,26,28-29H2,1-3H3/b40-27+,42-30?
• InChIKey: CGVBEDMJELRMLZ-KZPUKDPXSA-N
• XLogP: 9.60
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.72
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate?

The IUPAC name of methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate (CID 51346510) is methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate.

What is the SMILES notation for methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate?

The canonical SMILES for methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate is COC(=O)/C=C1\C(Cc2ccccc2)C2(C(=C(C)C(=O)OC)N1c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2Cc1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate?

The InChIKey is CGVBEDMJELRMLZ-KZPUKDPXSA-N. The full InChI is InChI=1S/C44H39Cl2N3O4/c1-30(43(51)53-3)42-44(37(26-31-12-6-4-7-13-31)40(27-41(50)52-2)49(42)36-14-8-5-9-15-36)47(28-32-18-22-34(45)23-19-32)38-16-10-11-17-39(38)48(44)29-33-20-24-35(46)25-21-33/h4-25,27,37H,26,28-29H2,1-3H3/b40-27+,42-30?.

What are the key properties of methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate?

methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate has a molecular weight of 744.72 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate is sourced from PubChem (CID 51346510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).