5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

C23H27NO4 — CID 135151933

IUPAC5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESCC(=O)C1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C23H27NO4/c1-16(25)18-8-6-17(7-9-18)14-28-23-15-27-21(10-22(23)26)13-24-11-19-4-2-3-5-20(19)12-24/h2-5,10,15,17-18H,6-9,11-14H2,1H3
InChIKeyQQJGXLXFTAPBLS-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.93
Rot. Bonds6

About 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (PubChem CID 135151933) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
PubChem CID135151933
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESCC(=O)C1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C23H27NO4/c1-16(25)18-8-6-17(7-9-18)14-28-23-15-27-21(10-22(23)26)13-24-11-19-4-2-3-5-20(19)12-24/h2-5,10,15,17-18H,6-9,11-14H2,1H3
InChIKeyQQJGXLXFTAPBLS-UHFFFAOYSA-N
XLogP3.93
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (CID 135151933) is 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is CC(=O)C1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The InChIKey is QQJGXLXFTAPBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16(25)18-8-6-17(7-9-18)14-28-23-15-27-21(10-22(23)26)13-24-11-19-4-2-3-5-20(19)12-24/h2-5,10,15,17-18H,6-9,11-14H2,1H3.
What are the key properties of 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one has a molecular weight of 381.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 135151933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).