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

C19H23ClFNO2 — CID 123469072

IUPAC5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one
SMILESCC(C)C1CCC(C=CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C19H23ClFNO2/c1-11(2)13-5-3-12(4-6-13)7-8-22-10-14-9-15(20)18(23)17(21)16(14)19(22)24/h7-9,11-13,23H,3-6,10H2,1-2H3
InChIKeyWKKVDMYRGHCKEW-UHFFFAOYSA-N
MW351.85 g/mol
LogP5.12
Rot. Bonds3

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

5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one (PubChem CID 123469072) has the molecular formula C19H23ClFNO2 and a molecular weight of 351.85 g/mol. Its IUPAC name is 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one
PubChem CID123469072
Molecular FormulaC19H23ClFNO2
Molecular Weight351.85 g/mol
Exact Mass351.14
IUPAC Name5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one
SMILESCC(C)C1CCC(C=CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C19H23ClFNO2/c1-11(2)13-5-3-12(4-6-13)7-8-22-10-14-9-15(20)18(23)17(21)16(14)19(22)24/h7-9,11-13,23H,3-6,10H2,1-2H3
InChIKeyWKKVDMYRGHCKEW-UHFFFAOYSA-N
XLogP5.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-5-isopropyl-isoindolin-1-one
CID 71463100
2-[(3-Chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione
CID 71032330
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71095969
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096079
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118160961
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
CID 118160977
2-((Trans-4-acetylcyclohexyl)methyl)-7-fluoro-6-hydroxyisoindolin-1-one
CID 118161038
7-Fluoro-6-hydroxy-2-((trans-4-(2-hydroxypropan-2-yl)cyclohexyl)methyl)isoindolin-1-one
CID 118161045
tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
CID 118186645
5-fluoro-6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 118186652
2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118186653
7-fluoro-6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 118186659

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one (CID 123469072) is 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one is CC(C)C1CCC(C=CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one?
The InChIKey is WKKVDMYRGHCKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO2/c1-11(2)13-5-3-12(4-6-13)7-8-22-10-14-9-15(20)18(23)17(21)16(14)19(22)24/h7-9,11-13,23H,3-6,10H2,1-2H3.
What are the key properties of 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one?
5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one has a molecular weight of 351.85 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-6-hydroxy-2-[2-(4-propan-2-ylcyclohexyl)ethenyl]-3H-isoindol-1-one is sourced from PubChem (CID 123469072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).