3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile

C18H23NO2 — CID 79116167

IUPAC3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile
SMILESCCC1CCC(O)(C2(C#N)COc3ccccc3C2)CC1
InChIInChI=1S/C18H23NO2/c1-2-14-7-9-18(20,10-8-14)17(12-19)11-15-5-3-4-6-16(15)21-13-17/h3-6,14,20H,2,7-11,13H2,1H3
InChIKeyBJFXDHXIOQQNPA-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.46
Rot. Bonds2

About 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile

3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile (PubChem CID 79116167) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile
PubChem CID79116167
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile
SMILESCCC1CCC(O)(C2(C#N)COc3ccccc3C2)CC1
InChIInChI=1S/C18H23NO2/c1-2-14-7-9-18(20,10-8-14)17(12-19)11-15-5-3-4-6-16(15)21-13-17/h3-6,14,20H,2,7-11,13H2,1H3
InChIKeyBJFXDHXIOQQNPA-UHFFFAOYSA-N
XLogP3.46
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile (CID 79116167) is 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile is CCC1CCC(O)(C2(C#N)COc3ccccc3C2)CC1.
What is the InChIKey of 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is BJFXDHXIOQQNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-14-7-9-18(20,10-8-14)17(12-19)11-15-5-3-4-6-16(15)21-13-17/h3-6,14,20H,2,7-11,13H2,1H3.
What are the key properties of 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile?
3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 79116167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).