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

C30H30N6O2 — CID 14971636

IUPACethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(-c2ccccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-5-15-26-31-27(23-11-7-6-8-12-23)28(30(37)38-4-2)36(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29-32-34-35-33-29/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,32,33,34,35)
InChIKeyCAQPCLVGHDITOR-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.96
Rot. Bonds10

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

ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 14971636) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID14971636
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Nameethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(-c2ccccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-5-15-26-31-27(23-11-7-6-8-12-23)28(30(37)38-4-2)36(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29-32-34-35-33-29/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,32,33,34,35)
InChIKeyCAQPCLVGHDITOR-UHFFFAOYSA-N
XLogP5.96
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 14971636) is ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(-c2ccccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is CAQPCLVGHDITOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-3-5-15-26-31-27(23-11-7-6-8-12-23)28(30(37)38-4-2)36(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29-32-34-35-33-29/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,32,33,34,35).
What are the key properties of ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 14971636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).