benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate

C38H39ClN2O4 — CID 10579783

About benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate

benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10579783) has the molecular formula C38H39ClN2O4 and a molecular weight of 623.19 g/mol. Its IUPAC name is benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 10579783
• Molecular Formula: C38H39ClN2O4
• Molecular Weight: 623.19 g/mol
• Exact Mass: 622.26
• IUPAC Name: benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCc1c(C(c2ccc(CCl)cc2)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CC)[nH]c(C(=O)OCc2ccccc2)c1C
• InChI: InChI=1S/C38H39ClN2O4/c1-5-30-24(3)33(37(42)44-22-27-13-9-7-10-14-27)40-35(30)32(29-19-17-26(21-39)18-20-29)36-31(6-2)25(4)34(41-36)38(43)45-23-28-15-11-8-12-16-28/h7-20,32,40-41H,5-6,21-23H2,1-4H3
• InChIKey: CGTKMYYEFQDUFU-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 84.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.19
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate (CID 10579783) is benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(C(c2ccc(CCl)cc2)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CC)[nH]c(C(=O)OCc2ccccc2)c1C.

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

The InChIKey is CGTKMYYEFQDUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN2O4/c1-5-30-24(3)33(37(42)44-22-27-13-9-7-10-14-27)40-35(30)32(29-19-17-26(21-39)18-20-29)36-31(6-2)25(4)34(41-36)38(43)45-23-28-15-11-8-12-16-28/h7-20,32,40-41H,5-6,21-23H2,1-4H3.

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

benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 623.19 g/mol, XLogP of 8.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10579783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).