ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate

C17H20N2O5 — CID 134694491

IUPACethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)[nH]c2c1.O.O
InChIInChI=1S/C17H16N2O3.2H2O/c1-3-22-17(20)12-6-9-14-15(10-12)19-16(18-14)11-4-7-13(21-2)8-5-11;;/h4-10H,3H2,1-2H3,(H,18,19);2*1H2
InChIKeyKJZQIBCODCQWEZ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate

ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate (PubChem CID 134694491) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
PubChem CID134694491
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)[nH]c2c1.O.O
InChIInChI=1S/C17H16N2O3.2H2O/c1-3-22-17(20)12-6-9-14-15(10-12)19-16(18-14)11-4-7-13(21-2)8-5-11;;/h4-10H,3H2,1-2H3,(H,18,19);2*1H2
InChIKeyKJZQIBCODCQWEZ-UHFFFAOYSA-N
XLogP1.77
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
(2-oxo-2-pyridin-4-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831665
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23971813
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23915587
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
4-(6-methoxy-1H-benzimidazol-2-yl)benzoate
CID 86674000
ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate
CID 103597171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate (CID 134694491) is ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate is CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)[nH]c2c1.O.O.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate?
The InChIKey is KJZQIBCODCQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3.2H2O/c1-3-22-17(20)12-6-9-14-15(10-12)19-16(18-14)11-4-7-13(21-2)8-5-11;;/h4-10H,3H2,1-2H3,(H,18,19);2*1H2.
What are the key properties of ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate?
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate has a molecular weight of 332.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate is sourced from PubChem (CID 134694491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).