ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate

C43H44N2O6 — CID 161468701

About ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate (PubChem CID 161468701) has the molecular formula C43H44N2O6 and a molecular weight of 684.83 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate
• PubChem CID: 161468701
• Molecular Formula: C43H44N2O6
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.32
• IUPAC Name: ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate
• SMILES: CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C43H44N2O6/c1-5-51-42(47)43(36-14-10-7-11-15-36)40(45(28-31-12-8-6-9-13-31)41(44-43)35-24-20-32(29-46)21-25-35)34-22-18-30(19-23-34)16-17-33-26-37(48-2)39(50-4)38(27-33)49-3/h6-15,18-27,40,46H,5,16-17,28-29H2,1-4H3/t40-,43-/m1/s1
• InChIKey: OUVHFQVIJASIFE-RCDGGPPNSA-N
• XLogP: 7.45
• TPSA: 89.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate?

The IUPAC name of ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate (CID 161468701) is ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate.

What is the SMILES notation for ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate?

The canonical SMILES for ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate?

The InChIKey is OUVHFQVIJASIFE-RCDGGPPNSA-N. The full InChI is InChI=1S/C43H44N2O6/c1-5-51-42(47)43(36-14-10-7-11-15-36)40(45(28-31-12-8-6-9-13-31)41(44-43)35-24-20-32(29-46)21-25-35)34-22-18-30(19-23-34)16-17-33-26-37(48-2)39(50-4)38(27-33)49-3/h6-15,18-27,40,46H,5,16-17,28-29H2,1-4H3/t40-,43-/m1/s1.

What are the key properties of ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate?

ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate has a molecular weight of 684.83 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 161468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).