3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C31H31ClN6O4 — CID 57402292

About 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 57402292) has the molecular formula C31H31ClN6O4 and a molecular weight of 587.08 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 57402292
• Molecular Formula: C31H31ClN6O4
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.21
• IUPAC Name: 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OCCCc2ccc(O)c(O)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H31ClN6O4/c1-2-3-10-27-33-29(32)28(31(41)42-17-6-7-20-13-16-25(39)26(40)18-20)38(27)19-21-11-14-22(15-12-21)23-8-4-5-9-24(23)30-34-36-37-35-30/h4-5,8-9,11-16,18,39-40H,2-3,6-7,10,17,19H2,1H3,(H,34,35,36,37)
• InChIKey: HIYSQFVPTZPXMO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 139.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 57402292) is 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OCCCc2ccc(O)c(O)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is HIYSQFVPTZPXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4/c1-2-3-10-27-33-29(32)28(31(41)42-17-6-7-20-13-16-25(39)26(40)18-20)38(27)19-21-11-14-22(15-12-21)23-8-4-5-9-24(23)30-34-36-37-35-30/h4-5,8-9,11-16,18,39-40H,2-3,6-7,10,17,19H2,1H3,(H,34,35,36,37).

What are the key properties of 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 587.08 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 57402292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).