methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate

C18H18N2O3 — CID 91902829

IUPACmethyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCCOc1ccc(-c2nc3ccc(C(=O)OC)cc3[nH]2)cc1
InChIInChI=1S/C18H18N2O3/c1-3-10-23-14-7-4-12(5-8-14)17-19-15-9-6-13(18(21)22-2)11-16(15)20-17/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeySQBKLGYZXKJHLI-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.81
Rot. Bonds5

About methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate

methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91902829) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91902829
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namemethyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCCOc1ccc(-c2nc3ccc(C(=O)OC)cc3[nH]2)cc1
InChIInChI=1S/C18H18N2O3/c1-3-10-23-14-7-4-12(5-8-14)17-19-15-9-6-13(18(21)22-2)11-16(15)20-17/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeySQBKLGYZXKJHLI-UHFFFAOYSA-N
XLogP3.81
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate
CID 123626477
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649511
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 91902829) is methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate is CCCOc1ccc(-c2nc3ccc(C(=O)OC)cc3[nH]2)cc1.
What is the InChIKey of methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is SQBKLGYZXKJHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-10-23-14-7-4-12(5-8-14)17-19-15-9-6-13(18(21)22-2)11-16(15)20-17/h4-9,11H,3,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91902829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).