methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate

C27H26N2O4 — CID 162642872

IUPACmethyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate
SMILESCCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H26N2O4/c1-4-8-24-28-25-22(27(31)33-3)11-7-12-23(25)29(24)17-18-13-15-19(16-14-18)20-9-5-6-10-21(20)26(30)32-2/h5-7,9-16H,4,8,17H2,1-3H3
InChIKeyJAKJDNODIONCHZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.28
Rot. Bonds7

About methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate

methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate (PubChem CID 162642872) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate
PubChem CID162642872
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namemethyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate
SMILESCCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H26N2O4/c1-4-8-24-28-25-22(27(31)33-3)11-7-12-23(25)29(24)17-18-13-15-19(16-14-18)20-9-5-6-10-21(20)26(30)32-2/h5-7,9-16H,4,8,17H2,1-3H3
InChIKeyJAKJDNODIONCHZ-UHFFFAOYSA-N
XLogP5.28
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate (CID 162642872) is methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate is CCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate?
The InChIKey is JAKJDNODIONCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-4-8-24-28-25-22(27(31)33-3)11-7-12-23(25)29(24)17-18-13-15-19(16-14-18)20-9-5-6-10-21(20)26(30)32-2/h5-7,9-16H,4,8,17H2,1-3H3.
What are the key properties of methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate?
methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-propylbenzimidazole-4-carboxylate is sourced from PubChem (CID 162642872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).