3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one

C20H32FNO3 — CID 144870140

IUPAC3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one
SMILESCC.CN1Cc2cc(F)c(O)cc2C1=O.OCCCC1CCCCC1
InChIInChI=1S/C9H8FNO2.C9H18O.C2H6/c1-11-4-5-2-7(10)8(12)3-6(5)9(11)13;10-8-4-7-9-5-2-1-3-6-9;1-2/h2-3,12H,4H2,1H3;9-10H,1-8H2;1-2H3
InChIKeyNVCGQQMDBGTXFO-UHFFFAOYSA-N
MW353.48 g/mol
LogP4.48
Rot. Bonds3

About 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one

3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one (PubChem CID 144870140) has the molecular formula C20H32FNO3 and a molecular weight of 353.48 g/mol. Its IUPAC name is 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one
PubChem CID144870140
Molecular FormulaC20H32FNO3
Molecular Weight353.48 g/mol
Exact Mass353.24
IUPAC Name3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one
SMILESCC.CN1Cc2cc(F)c(O)cc2C1=O.OCCCC1CCCCC1
InChIInChI=1S/C9H8FNO2.C9H18O.C2H6/c1-11-4-5-2-7(10)8(12)3-6(5)9(11)13;10-8-4-7-9-5-2-1-3-6-9;1-2/h2-3,12H,4H2,1H3;9-10H,1-8H2;1-2H3
InChIKeyNVCGQQMDBGTXFO-UHFFFAOYSA-N
XLogP4.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 10702443
5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
CID 131955110
2-(5-Hydroxy-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-phenyl-but-3-enyl)-benzamide
CID 10476003
1,3-Dihydroisoindol-2-yl-(4-hydroxy-3-propan-2-ylphenyl)methanone
CID 11955466
2-[(4-Fluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 16733372
2-[(3,4-Difluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45268865
2-[(4-Fluoro-3-methyl-phenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45268871
2-[(2,4-Difluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45269715
2-[(2,3-Difluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45271367
2-[(3,5-Difluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45273115
2-[(2,5-Difluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45268870
6,7-Dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindolin-1-one
CID 45271379

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one (CID 144870140) is 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one is CC.CN1Cc2cc(F)c(O)cc2C1=O.OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one?
The InChIKey is NVCGQQMDBGTXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2.C9H18O.C2H6/c1-11-4-5-2-7(10)8(12)3-6(5)9(11)13;10-8-4-7-9-5-2-1-3-6-9;1-2/h2-3,12H,4H2,1H3;9-10H,1-8H2;1-2H3.
What are the key properties of 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one?
3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one has a molecular weight of 353.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropan-1-ol;ethane;5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 144870140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).