5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one

C32H35F2NO3 — CID 144870123

IUPAC5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
SMILESCC(CCOc1cccc(F)c1)C1CCC(CN2Cc3cc(F)c(OCc4ccccc4)cc3C2=O)CC1
InChIInChI=1S/C32H35F2NO3/c1-22(14-15-37-28-9-5-8-27(33)17-28)25-12-10-23(11-13-25)19-35-20-26-16-30(34)31(18-29(26)32(35)36)38-21-24-6-3-2-4-7-24/h2-9,16-18,22-23,25H,10-15,19-21H2,1H3
InChIKeyGPLSPMNCQOYJSQ-UHFFFAOYSA-N
MW519.63 g/mol
LogP7.41
Rot. Bonds10

About 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one

5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one (PubChem CID 144870123) has the molecular formula C32H35F2NO3 and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
PubChem CID144870123
Molecular FormulaC32H35F2NO3
Molecular Weight519.63 g/mol
Exact Mass519.26
IUPAC Name5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
SMILESCC(CCOc1cccc(F)c1)C1CCC(CN2Cc3cc(F)c(OCc4ccccc4)cc3C2=O)CC1
InChIInChI=1S/C32H35F2NO3/c1-22(14-15-37-28-9-5-8-27(33)17-28)25-12-10-23(11-13-25)19-35-20-26-16-30(34)31(18-29(26)32(35)36)38-21-24-6-3-2-4-7-24/h2-9,16-18,22-23,25H,10-15,19-21H2,1H3
InChIKeyGPLSPMNCQOYJSQ-UHFFFAOYSA-N
XLogP7.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
CID 118161049
5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
CID 118186631
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
methyl 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetate
CID 10019439
2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 22594220
1-fluoro-3-(2-phenylmethoxyethoxy)benzene
CID 71345378
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515
4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078228
2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
CID 118186525
2-fluoro-4-[4-(3-fluorophenyl)phenyl]-1-phenylmethoxybenzene
CID 54485852

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
The IUPAC name of 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one (CID 144870123) is 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one.
What is the SMILES notation for 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
The canonical SMILES for 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one is CC(CCOc1cccc(F)c1)C1CCC(CN2Cc3cc(F)c(OCc4ccccc4)cc3C2=O)CC1.
What is the InChIKey of 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
The InChIKey is GPLSPMNCQOYJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2NO3/c1-22(14-15-37-28-9-5-8-27(33)17-28)25-12-10-23(11-13-25)19-35-20-26-16-30(34)31(18-29(26)32(35)36)38-21-24-6-3-2-4-7-24/h2-9,16-18,22-23,25H,10-15,19-21H2,1H3.
What are the key properties of 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one has a molecular weight of 519.63 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one is sourced from PubChem (CID 144870123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).