ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate

C39H32N6O2 — CID 140986332

IUPACethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)[nH]1
InChIInChI=1S/C39H32N6O2/c1-2-47-38(46)35-27-40-36(41-35)26-28-22-24-29(25-23-28)33-20-12-13-21-34(33)37-42-43-44-45(37)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-25,27H,2,26H2,1H3,(H,40,41)
InChIKeyLSLBVUQELMWQJM-UHFFFAOYSA-N
MW616.73 g/mol
LogP7.34
Rot. Bonds10

About ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate

ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate (PubChem CID 140986332) has the molecular formula C39H32N6O2 and a molecular weight of 616.73 g/mol. Its IUPAC name is ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
PubChem CID140986332
Molecular FormulaC39H32N6O2
Molecular Weight616.73 g/mol
Exact Mass616.26
IUPAC Nameethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)[nH]1
InChIInChI=1S/C39H32N6O2/c1-2-47-38(46)35-27-40-36(41-35)26-28-22-24-29(25-23-28)33-20-12-13-21-34(33)37-42-43-44-45(37)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-25,27H,2,26H2,1H3,(H,40,41)
InChIKeyLSLBVUQELMWQJM-UHFFFAOYSA-N
XLogP7.34
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 142922721
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate
CID 150873033
N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
CID 70051467
ethene;[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 91247870
diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate
CID 139613707
ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate
CID 19017743
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate
CID 142713550
methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate
CID 19791977
methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654710
ethyl 2-propyl-5-(1-sulfanylethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 86688798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate (CID 140986332) is ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)[nH]1.
What is the InChIKey of ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate?
The InChIKey is LSLBVUQELMWQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N6O2/c1-2-47-38(46)35-27-40-36(41-35)26-28-22-24-29(25-23-28)33-20-12-13-21-34(33)37-42-43-44-45(37)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-25,27H,2,26H2,1H3,(H,40,41).
What are the key properties of ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate?
ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate has a molecular weight of 616.73 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 140986332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).