ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate

C34H37N3O7 — CID 139766716

About ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate

ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (PubChem CID 139766716) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
• PubChem CID: 139766716
• Molecular Formula: C34H37N3O7
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.26
• IUPAC Name: ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
• SMILES: CCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)OCC)n1-c1ccc(OCOCc2ccccn2)cc1
• InChI: InChI=1S/C34H37N3O7/c1-4-6-10-33-36-20-28(37(33)27-11-13-29(14-12-27)42-22-40-21-26-9-7-8-15-35-26)17-25(34(38)41-5-2)16-24-18-31-32(44-23-43-31)19-30(24)39-3/h7-9,11-15,17-20H,4-6,10,16,21-23H2,1-3H3/b25-17+
• InChIKey: DADLSEITXBSERG-KOEQRZSOSA-N
• XLogP: 6.09
• TPSA: 103.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (CID 139766716) is ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is CCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)OCC)n1-c1ccc(OCOCc2ccccn2)cc1.

What is the InChIKey of ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?

The InChIKey is DADLSEITXBSERG-KOEQRZSOSA-N. The full InChI is InChI=1S/C34H37N3O7/c1-4-6-10-33-36-20-28(37(33)27-11-13-29(14-12-27)42-22-40-21-26-9-7-8-15-35-26)17-25(34(38)41-5-2)16-24-18-31-32(44-23-43-31)19-30(24)39-3/h7-9,11-15,17-20H,4-6,10,16,21-23H2,1-3H3/b25-17+.

What are the key properties of ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?

ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate has a molecular weight of 599.68 g/mol, XLogP of 6.09, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-butyl-3-[4-(pyridin-2-ylmethoxymethoxy)phenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 139766716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).