2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile

C28H25NO5 — CID 123569242

IUPAC2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile
SMILESC#CCC(O)C1Cc2ccc(OC)cc2C1=O.C#CCC(O)C1Cc2cccc(C#N)c2C1=O
InChIInChI=1S/C14H11NO2.C14H14O3/c1-2-4-12(16)11-7-9-5-3-6-10(8-15)13(9)14(11)17;1-3-4-13(15)12-7-9-5-6-10(17-2)8-11(9)14(12)16/h1,3,5-6,11-12,16H,4,7H2;1,5-6,8,12-13,15H,4,7H2,2H3
InChIKeyCJMOHQZOFVHSOS-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.73
Rot. Bonds5

About 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile

2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile (PubChem CID 123569242) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile
PubChem CID123569242
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile
SMILESC#CCC(O)C1Cc2ccc(OC)cc2C1=O.C#CCC(O)C1Cc2cccc(C#N)c2C1=O
InChIInChI=1S/C14H11NO2.C14H14O3/c1-2-4-12(16)11-7-9-5-3-6-10(8-15)13(9)14(11)17;1-3-4-13(15)12-7-9-5-6-10(17-2)8-11(9)14(12)16/h1,3,5-6,11-12,16H,4,7H2;1,5-6,8,12-13,15H,4,7H2,2H3
InChIKeyCJMOHQZOFVHSOS-UHFFFAOYSA-N
XLogP2.73
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile?
The IUPAC name of 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile (CID 123569242) is 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile.
What is the SMILES notation for 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile?
The canonical SMILES for 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile is C#CCC(O)C1Cc2ccc(OC)cc2C1=O.C#CCC(O)C1Cc2cccc(C#N)c2C1=O.
What is the InChIKey of 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile?
The InChIKey is CJMOHQZOFVHSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2.C14H14O3/c1-2-4-12(16)11-7-9-5-3-6-10(8-15)13(9)14(11)17;1-3-4-13(15)12-7-9-5-6-10(17-2)8-11(9)14(12)16/h1,3,5-6,11-12,16H,4,7H2;1,5-6,8,12-13,15H,4,7H2,2H3.
What are the key properties of 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile?
2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile has a molecular weight of 455.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybut-3-ynyl)-6-methoxy-2,3-dihydroinden-1-one;2-(1-hydroxybut-3-ynyl)-3-oxo-1,2-dihydroindene-4-carbonitrile is sourced from PubChem (CID 123569242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).