2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

C18H22FNO2 — CID 123528415

IUPAC2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC1CCC(=CCN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H22FNO2/c1-2-12-3-5-13(6-4-12)9-10-20-11-14-7-8-15(21)17(19)16(14)18(20)22/h7-9,12,21H,2-6,10-11H2,1H3/b13-9-
InChIKeyFATCEBRVSZHPDJ-LCYFTJDESA-N
MW303.38 g/mol
LogP4.01
Rot. Bonds3

About 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 123528415) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID123528415
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC1CCC(=CCN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H22FNO2/c1-2-12-3-5-13(6-4-12)9-10-20-11-14-7-8-15(21)17(19)16(14)18(20)22/h7-9,12,21H,2-6,10-11H2,1H3/b13-9-
InChIKeyFATCEBRVSZHPDJ-LCYFTJDESA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol
CID 11955465
5-hydroxy-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 10702443
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
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-[(4-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 16733532
2-Benzyl-6,7-dihydroxy-isoindolin-1-one
CID 24773965
2-[(3-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 24882340
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 123528415) is 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is CCC1CCC(=CCN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is FATCEBRVSZHPDJ-LCYFTJDESA-N. The full InChI is InChI=1S/C18H22FNO2/c1-2-12-3-5-13(6-4-12)9-10-20-11-14-7-8-15(21)17(19)16(14)18(20)22/h7-9,12,21H,2-6,10-11H2,1H3/b13-9-.
What are the key properties of 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 303.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 123528415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).