2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid

C42H35N7O3 — CID 54033482

IUPAC2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cc(C)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H35N7O3/c1-3-52-41-43-36-21-13-20-35(40(50)51)38(36)48(41)28-30-22-24-34(25-23-30)47-27-29(2)26-37(47)39-44-45-46-49(39)42(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-27H,3,28H2,1-2H3,(H,50,51)
InChIKeyLHGTUAJHIDTIJZ-UHFFFAOYSA-N
MW685.79 g/mol
LogP7.77
Rot. Bonds11

About 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 54033482) has the molecular formula C42H35N7O3 and a molecular weight of 685.79 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID54033482
Molecular FormulaC42H35N7O3
Molecular Weight685.79 g/mol
Exact Mass685.28
IUPAC Name2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cc(C)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H35N7O3/c1-3-52-41-43-36-21-13-20-35(40(50)51)38(36)48(41)28-30-22-24-34(25-23-30)47-27-29(2)26-37(47)39-44-45-46-49(39)42(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-27H,3,28H2,1-2H3,(H,50,51)
InChIKeyLHGTUAJHIDTIJZ-UHFFFAOYSA-N
XLogP7.77
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 57.77
H-Bond Donors ≤ 51
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 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 54033482) is 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cc(C)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is LHGTUAJHIDTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N7O3/c1-3-52-41-43-36-21-13-20-35(40(50)51)38(36)48(41)28-30-22-24-34(25-23-30)47-27-29(2)26-37(47)39-44-45-46-49(39)42(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-27H,3,28H2,1-2H3,(H,50,51).
What are the key properties of 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 685.79 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 54033482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).