2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one

C24H27F2NO2 — CID 129014279

IUPAC2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
SMILESCCC1CCC(CN2Cc3cc(F)c(OCc4ccccc4)c(F)c3C2=O)CC1
InChIInChI=1S/C24H27F2NO2/c1-2-16-8-10-17(11-9-16)13-27-14-19-12-20(25)23(22(26)21(19)24(27)28)29-15-18-6-4-3-5-7-18/h3-7,12,16-17H,2,8-11,13-15H2,1H3
InChIKeyBEIAEFZIEITOGR-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.72
Rot. Bonds6

About 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one

2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one (PubChem CID 129014279) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
PubChem CID129014279
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
SMILESCCC1CCC(CN2Cc3cc(F)c(OCc4ccccc4)c(F)c3C2=O)CC1
InChIInChI=1S/C24H27F2NO2/c1-2-16-8-10-17(11-9-16)13-27-14-19-12-20(25)23(22(26)21(19)24(27)28)29-15-18-6-4-3-5-7-18/h3-7,12,16-17H,2,8-11,13-15H2,1H3
InChIKeyBEIAEFZIEITOGR-UHFFFAOYSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one with MolForge

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Related Compounds

7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde
CID 123334691
4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
CID 118186628
benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
CID 118161049
5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 144870123
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
1,2,3,5-tetrafluoro-4-phenylmethoxybenzene
CID 167523745
2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
CID 118189423
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)-3-fluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809063
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one (CID 129014279) is 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one is CCC1CCC(CN2Cc3cc(F)c(OCc4ccccc4)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one?
The InChIKey is BEIAEFZIEITOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO2/c1-2-16-8-10-17(11-9-16)13-27-14-19-12-20(25)23(22(26)21(19)24(27)28)29-15-18-6-4-3-5-7-18/h3-7,12,16-17H,2,8-11,13-15H2,1H3.
What are the key properties of 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one?
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one has a molecular weight of 399.48 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one is sourced from PubChem (CID 129014279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).