2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one

C21H28FNO3 — CID 118189423

IUPAC2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
SMILESCCCCOc1ccc2c(c1F)C(=O)N(CC1CCC(C(C)=O)CC1)C2
InChIInChI=1S/C21H28FNO3/c1-3-4-11-26-18-10-9-17-13-23(21(25)19(17)20(18)22)12-15-5-7-16(8-6-15)14(2)24/h9-10,15-16H,3-8,11-13H2,1-2H3
InChIKeySANAVQMSTGIKMN-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.36
Rot. Bonds7

About 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one

2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one (PubChem CID 118189423) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
PubChem CID118189423
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
SMILESCCCCOc1ccc2c(c1F)C(=O)N(CC1CCC(C(C)=O)CC1)C2
InChIInChI=1S/C21H28FNO3/c1-3-4-11-26-18-10-9-17-13-23(21(25)19(17)20(18)22)12-15-5-7-16(8-6-15)14(2)24/h9-10,15-16H,3-8,11-13H2,1-2H3
InChIKeySANAVQMSTGIKMN-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118186601
methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
CID 118186598
7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone
CID 169027201
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one (CID 118189423) is 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one is CCCCOc1ccc2c(c1F)C(=O)N(CC1CCC(C(C)=O)CC1)C2.
What is the InChIKey of 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one?
The InChIKey is SANAVQMSTGIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-3-4-11-26-18-10-9-17-13-23(21(25)19(17)20(18)22)12-15-5-7-16(8-6-15)14(2)24/h9-10,15-16H,3-8,11-13H2,1-2H3.
What are the key properties of 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one?
2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one has a molecular weight of 361.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 118189423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).