3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate

C18H18N2O4 — CID 2686185

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(CO)cc1
InChIInChI=1S/C18H18N2O4/c21-12-13-6-8-14(9-7-13)17(22)24-11-3-10-20-16-5-2-1-4-15(16)19-18(20)23/h1-2,4-9,21H,3,10-12H2,(H,19,23)
InChIKeyAAOVMKMQMBCUJC-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.07
Rot. Bonds6

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate (PubChem CID 2686185) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
PubChem CID2686185
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(CO)cc1
InChIInChI=1S/C18H18N2O4/c21-12-13-6-8-14(9-7-13)17(22)24-11-3-10-20-16-5-2-1-4-15(16)19-18(20)23/h1-2,4-9,21H,3,10-12H2,(H,19,23)
InChIKeyAAOVMKMQMBCUJC-UHFFFAOYSA-N
XLogP2.07
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
CID 16526335
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502119
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1H-indole-3-carboxylate
CID 47094352
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate (CID 2686185) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate is O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(CO)cc1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate?
The InChIKey is AAOVMKMQMBCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-12-13-6-8-14(9-7-13)17(22)24-11-3-10-20-16-5-2-1-4-15(16)19-18(20)23/h1-2,4-9,21H,3,10-12H2,(H,19,23).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2686185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).