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

C44H39N7O3 — CID 67885126

IUPAC2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2c(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C)n2CC)cc1
InChIInChI=1S/C44H39N7O3/c1-4-49-30(3)28-37(39(49)32-26-24-31(25-27-32)29-50-40-36(42(52)53)22-15-23-38(40)45-43(50)54-5-2)41-46-47-48-51(41)44(33-16-9-6-10-17-33,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h6-28H,4-5,29H2,1-3H3,(H,52,53)
InChIKeyRNVITVHVYUQSJI-UHFFFAOYSA-N
MW713.84 g/mol
LogP8.47
Rot. Bonds12

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

2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 67885126) has the molecular formula C44H39N7O3 and a molecular weight of 713.84 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID67885126
Molecular FormulaC44H39N7O3
Molecular Weight713.84 g/mol
Exact Mass713.31
IUPAC Name2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2c(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C)n2CC)cc1
InChIInChI=1S/C44H39N7O3/c1-4-49-30(3)28-37(39(49)32-26-24-31(25-27-32)29-50-40-36(42(52)53)22-15-23-38(40)45-43(50)54-5-2)41-46-47-48-51(41)44(33-16-9-6-10-17-33,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h6-28H,4-5,29H2,1-3H3,(H,52,53)
InChIKeyRNVITVHVYUQSJI-UHFFFAOYSA-N
XLogP8.47
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 58.47
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-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 67885126) is 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2c(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C)n2CC)cc1.
What is the InChIKey of 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is RNVITVHVYUQSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N7O3/c1-4-49-30(3)28-37(39(49)32-26-24-31(25-27-32)29-50-40-36(42(52)53)22-15-23-38(40)45-43(50)54-5-2)41-46-47-48-51(41)44(33-16-9-6-10-17-33,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h6-28H,4-5,29H2,1-3H3,(H,52,53).
What are the key properties of 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 713.84 g/mol, XLogP of 8.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67885126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).