methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C44H36N6O3 — CID 15654710

IUPACmethyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H36N6O3/c1-3-53-43-45-40-38(42(51)52-2)24-15-25-39(40)49(43)30-31-26-28-32(29-27-31)36-22-13-14-23-37(36)41-46-47-48-50(41)44(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29H,3,30H2,1-2H3
InChIKeySXMRVYRVVJUQQY-UHFFFAOYSA-N
MW696.81 g/mol
LogP8.43
Rot. Bonds11

About methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 15654710) has the molecular formula C44H36N6O3 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID15654710
Molecular FormulaC44H36N6O3
Molecular Weight696.81 g/mol
Exact Mass696.28
IUPAC Namemethyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H36N6O3/c1-3-53-43-45-40-38(42(51)52-2)24-15-25-39(40)49(43)30-31-26-28-32(29-27-31)36-22-13-14-23-37(36)41-46-47-48-50(41)44(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29H,3,30H2,1-2H3
InChIKeySXMRVYRVVJUQQY-UHFFFAOYSA-N
XLogP8.43
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 15654710) is methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is SXMRVYRVVJUQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O3/c1-3-53-43-45-40-38(42(51)52-2)24-15-25-39(40)49(43)30-31-26-28-32(29-27-31)36-22-13-14-23-37(36)41-46-47-48-50(41)44(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29H,3,30H2,1-2H3.
What are the key properties of methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 696.81 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 15654710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).