7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one

C26H31FN2O4 — CID 144870071

IUPAC7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one
SMILESCNCCOc1cccc(OCC2CCC(/C=C/N3Cc4ccc(O)c(F)c4C3=O)CC2)c1
InChIInChI=1S/C26H31FN2O4/c1-28-12-14-32-21-3-2-4-22(15-21)33-17-19-7-5-18(6-8-19)11-13-29-16-20-9-10-23(30)25(27)24(20)26(29)31/h2-4,9-11,13,15,18-19,28,30H,5-8,12,14,16-17H2,1H3/b13-11+
InChIKeyGQLGSHXUDJXQMG-ACCUITESSA-N
MW454.54 g/mol
LogP4.48
Rot. Bonds9

About 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one

7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one (PubChem CID 144870071) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one
PubChem CID144870071
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one
SMILESCNCCOc1cccc(OCC2CCC(/C=C/N3Cc4ccc(O)c(F)c4C3=O)CC2)c1
InChIInChI=1S/C26H31FN2O4/c1-28-12-14-32-21-3-2-4-22(15-21)33-17-19-7-5-18(6-8-19)11-13-29-16-20-9-10-23(30)25(27)24(20)26(29)31/h2-4,9-11,13,15,18-19,28,30H,5-8,12,14,16-17H2,1H3/b13-11+
InChIKeyGQLGSHXUDJXQMG-ACCUITESSA-N
XLogP4.48
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 123198186
(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid
CID 118161050
3-[2-(methylamino)ethoxy]phenol
CID 83619980
benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
CID 118161049
3-[3-(cyclopentylmethoxy)phenyl]-N-methylpropan-1-amine
CID 170001159
2-(cyclopropylmethylamino)-N-[3-(3-methoxyphenoxy)propyl]acetamide
CID 119797671
7-(cyclopropylmethoxy)naphthalen-1-ol
CID 167556303
2-[2-[3-(cyclobutylmethoxy)phenoxy]ethyl]isoindole-1,3-dione
CID 67316336
(3-propoxyphenoxy)methylcyclooctane
CID 69097441
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
1-cyclopropyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972938

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one (CID 144870071) is 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one is CNCCOc1cccc(OCC2CCC(/C=C/N3Cc4ccc(O)c(F)c4C3=O)CC2)c1.
What is the InChIKey of 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one?
The InChIKey is GQLGSHXUDJXQMG-ACCUITESSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-28-12-14-32-21-3-2-4-22(15-21)33-17-19-7-5-18(6-8-19)11-13-29-16-20-9-10-23(30)25(27)24(20)26(29)31/h2-4,9-11,13,15,18-19,28,30H,5-8,12,14,16-17H2,1H3/b13-11+.
What are the key properties of 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one?
7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one has a molecular weight of 454.54 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one is sourced from PubChem (CID 144870071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).