1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate

C27H29ClN6O5 — CID 19091497

About 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate

1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate (PubChem CID 19091497) has the molecular formula C27H29ClN6O5 and a molecular weight of 553.02 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 19091497
• Molecular Formula: C27H29ClN6O5
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C27H29ClN6O5/c1-4-6-12-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-13-14-20(19-10-8-7-9-11-19)21(15-18)25-30-32-33-31-25/h7-11,13-15,17H,4-6,12,16H2,1-3H3,(H,30,31,32,33)
• InChIKey: QCNNWZSXBDCFRU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate (CID 19091497) is 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is QCNNWZSXBDCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5/c1-4-6-12-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-13-14-20(19-10-8-7-9-11-19)21(15-18)25-30-32-33-31-25/h7-11,13-15,17H,4-6,12,16H2,1-3H3,(H,30,31,32,33).

What are the key properties of 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 553.02 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 19091497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).