[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate

C18H15ClN2O5 — CID 2997560

IUPAC[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15ClN2O5/c19-12-2-3-13-14(8-12)21(5-6-22)17(20-13)9-24-18(23)11-1-4-15-16(7-11)26-10-25-15/h1-4,7-8,22H,5-6,9-10H2
InChIKeyKBOWGVQDDBXFRN-UHFFFAOYSA-N
MW374.78 g/mol
LogP2.77
Rot. Bonds5

About [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate

[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 2997560) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate
PubChem CID2997560
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15ClN2O5/c19-12-2-3-13-14(8-12)21(5-6-22)17(20-13)9-24-18(23)11-1-4-15-16(7-11)26-10-25-15/h1-4,7-8,22H,5-6,9-10H2
InChIKeyKBOWGVQDDBXFRN-UHFFFAOYSA-N
XLogP2.77
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate (CID 2997560) is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate is O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)OCO2.
What is the InChIKey of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is KBOWGVQDDBXFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c19-12-2-3-13-14(8-12)21(5-6-22)17(20-13)9-24-18(23)11-1-4-15-16(7-11)26-10-25-15/h1-4,7-8,22H,5-6,9-10H2.
What are the key properties of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate?
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 374.78 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2997560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).