4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile

C23H25NO2 — CID 123514935

IUPAC4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile
SMILESN#Cc1ccc2c3c1OC1C(=O)CCC4C(C2)C(CC2CCC2)CCC314
InChIInChI=1S/C23H25NO2/c24-12-16-5-4-15-11-17-14(10-13-2-1-3-13)8-9-23-18(17)6-7-19(25)22(23)26-21(16)20(15)23/h4-5,13-14,17-18,22H,1-3,6-11H2
InChIKeyLXHFLVXVCLHYPI-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.31
Rot. Bonds2

About 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile

4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile (PubChem CID 123514935) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile
PubChem CID123514935
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile
SMILESN#Cc1ccc2c3c1OC1C(=O)CCC4C(C2)C(CC2CCC2)CCC314
InChIInChI=1S/C23H25NO2/c24-12-16-5-4-15-11-17-14(10-13-2-1-3-13)8-9-23-18(17)6-7-19(25)22(23)26-21(16)20(15)23/h4-5,13-14,17-18,22H,1-3,6-11H2
InChIKeyLXHFLVXVCLHYPI-UHFFFAOYSA-N
XLogP4.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile?
The IUPAC name of 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile (CID 123514935) is 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile.
What is the SMILES notation for 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile?
The canonical SMILES for 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile is N#Cc1ccc2c3c1OC1C(=O)CCC4C(C2)C(CC2CCC2)CCC314.
What is the InChIKey of 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile?
The InChIKey is LXHFLVXVCLHYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c24-12-16-5-4-15-11-17-14(10-13-2-1-3-13)8-9-23-18(17)6-7-19(25)22(23)26-21(16)20(15)23/h4-5,13-14,17-18,22H,1-3,6-11H2.
What are the key properties of 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile?
4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile has a molecular weight of 347.46 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile is sourced from PubChem (CID 123514935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).