benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

C38H38Cl2N2O5 — CID 101083395

About benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 101083395) has the molecular formula C38H38Cl2N2O5 and a molecular weight of 673.64 g/mol. Its IUPAC name is benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 101083395
• Molecular Formula: C38H38Cl2N2O5
• Molecular Weight: 673.64 g/mol
• Exact Mass: 672.22
• IUPAC Name: benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
• SMILES: COc1ccc(C(c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCCl)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCCl)cc1
• InChI: InChI=1S/C38H38Cl2N2O5/c1-24-30(18-20-39)35(41-33(24)37(43)46-22-26-10-6-4-7-11-26)32(28-14-16-29(45-3)17-15-28)36-31(19-21-40)25(2)34(42-36)38(44)47-23-27-12-8-5-9-13-27/h4-17,32,41-42H,18-23H2,1-3H3
• InChIKey: JNKUQUTXCDSQLN-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 93.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 101083395) is benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is COc1ccc(C(c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCCl)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCCl)cc1.

What is the InChIKey of benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is JNKUQUTXCDSQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N2O5/c1-24-30(18-20-39)35(41-33(24)37(43)46-22-26-10-6-4-7-11-26)32(28-14-16-29(45-3)17-15-28)36-31(19-21-40)25(2)34(42-36)38(44)47-23-27-12-8-5-9-13-27/h4-17,32,41-42H,18-23H2,1-3H3.

What are the key properties of benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?

benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 673.64 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101083395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).