1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol

C18H18N2O — CID 79756074

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol
SMILESCn1c(CC(O)C2Cc3ccccc32)nc2ccccc21
InChIInChI=1S/C18H18N2O/c1-20-16-9-5-4-8-15(16)19-18(20)11-17(21)14-10-12-6-2-3-7-13(12)14/h2-9,14,17,21H,10-11H2,1H3
InChIKeyQJTYWVSYHOEXCB-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.82
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol (PubChem CID 79756074) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol
PubChem CID79756074
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol
SMILESCn1c(CC(O)C2Cc3ccccc32)nc2ccccc21
InChIInChI=1S/C18H18N2O/c1-20-16-9-5-4-8-15(16)19-18(20)11-17(21)14-10-12-6-2-3-7-13(12)14/h2-9,14,17,21H,10-11H2,1H3
InChIKeyQJTYWVSYHOEXCB-UHFFFAOYSA-N
XLogP2.82
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol (CID 79756074) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol is Cn1c(CC(O)C2Cc3ccccc32)nc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol?
The InChIKey is QJTYWVSYHOEXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-20-16-9-5-4-8-15(16)19-18(20)11-17(21)14-10-12-6-2-3-7-13(12)14/h2-9,14,17,21H,10-11H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol has a molecular weight of 278.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol is sourced from PubChem (CID 79756074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).