5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

C18H21ClFNO2 — CID 123198186

IUPAC5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC1CCC(C=CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H21ClFNO2/c1-2-11-3-5-12(6-4-11)7-8-21-10-13-9-14(19)17(22)16(20)15(13)18(21)23/h7-9,11-12,22H,2-6,10H2,1H3
InChIKeyHRRHCVLPZGYAAO-UHFFFAOYSA-N
MW337.82 g/mol
LogP4.87
Rot. Bonds3

About 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 123198186) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID123198186
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC Name5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC1CCC(C=CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H21ClFNO2/c1-2-11-3-5-12(6-4-11)7-8-21-10-13-9-14(19)17(22)16(20)15(13)18(21)23/h7-9,11-12,22H,2-6,10H2,1H3
InChIKeyHRRHCVLPZGYAAO-UHFFFAOYSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride
CID 118160960
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
CID 140780945
7-fluoro-6-hydroxy-2-[(E)-2-[4-[[3-[2-(methylamino)ethoxy]phenoxy]methyl]cyclohexyl]ethenyl]-3H-isoindol-1-one
CID 144870071
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
1-ethyl-4-[2-(4-ethylcyclohexyl)ethenyl]cyclohexane
CID 140739356
2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 123528415
4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
CID 118186628
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 103052019
1-(2-bromoethenyl)-4-ethylcyclohexane
CID 173341809
1-ethyl-4-[(E)-prop-1-enyl]cyclohexane
CID 59981886
7-chloro-5-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one
CID 123182235

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 123198186) is 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is CCC1CCC(C=CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is HRRHCVLPZGYAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO2/c1-2-11-3-5-12(6-4-11)7-8-21-10-13-9-14(19)17(22)16(20)15(13)18(21)23/h7-9,11-12,22H,2-6,10H2,1H3.
What are the key properties of 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 337.82 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 123198186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).