6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane

C23H33NO — CID 143918493

IUPAC6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane
SMILESCC.CC.CCCN1Cc2ccc(C#CC3=CCCC=C3)cc2C1O
InChIInChI=1S/C19H21NO.2C2H6/c1-2-12-20-14-17-11-10-16(13-18(17)19(20)21)9-8-15-6-4-3-5-7-15;2*1-2/h4,6-7,10-11,13,19,21H,2-3,5,12,14H2,1H3;2*1-2H3
InChIKeyHQCFNLNRLDXPMT-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.58
Rot. Bonds2

About 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane

6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane (PubChem CID 143918493) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane.

Molecular Properties

Compound Name6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane
PubChem CID143918493
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane
SMILESCC.CC.CCCN1Cc2ccc(C#CC3=CCCC=C3)cc2C1O
InChIInChI=1S/C19H21NO.2C2H6/c1-2-12-20-14-17-11-10-16(13-18(17)19(20)21)9-8-15-6-4-3-5-7-15;2*1-2/h4,6-7,10-11,13,19,21H,2-3,5,12,14H2,1H3;2*1-2H3
InChIKeyHQCFNLNRLDXPMT-UHFFFAOYSA-N
XLogP5.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane?
The IUPAC name of 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane (CID 143918493) is 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane.
What is the SMILES notation for 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane?
The canonical SMILES for 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane is CC.CC.CCCN1Cc2ccc(C#CC3=CCCC=C3)cc2C1O.
What is the InChIKey of 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane?
The InChIKey is HQCFNLNRLDXPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO.2C2H6/c1-2-12-20-14-17-11-10-16(13-18(17)19(20)21)9-8-15-6-4-3-5-7-15;2*1-2/h4,6-7,10-11,13,19,21H,2-3,5,12,14H2,1H3;2*1-2H3.
What are the key properties of 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane?
6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane has a molecular weight of 339.52 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane is sourced from PubChem (CID 143918493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).