7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one

C30H32FNO4 — CID 118161040

IUPAC7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
SMILESCC(Oc1cccc(O)c1)C1CCC(CN2Cc3ccc(OCc4ccccc4)c(F)c3C2=O)CC1
InChIInChI=1S/C30H32FNO4/c1-20(36-26-9-5-8-25(33)16-26)23-12-10-21(11-13-23)17-32-18-24-14-15-27(29(31)28(24)30(32)34)35-19-22-6-3-2-4-7-22/h2-9,14-16,20-21,23,33H,10-13,17-19H2,1H3
InChIKeyXJWFPENDHUMPDH-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.34
Rot. Bonds8

About 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one

7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one (PubChem CID 118161040) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
PubChem CID118161040
Molecular FormulaC30H32FNO4
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Name7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
SMILESCC(Oc1cccc(O)c1)C1CCC(CN2Cc3ccc(OCc4ccccc4)c(F)c3C2=O)CC1
InChIInChI=1S/C30H32FNO4/c1-20(36-26-9-5-8-25(33)16-26)23-12-10-21(11-13-23)17-32-18-24-14-15-27(29(31)28(24)30(32)34)35-19-22-6-3-2-4-7-22/h2-9,14-16,20-21,23,33H,10-13,17-19H2,1H3
InChIKeyXJWFPENDHUMPDH-UHFFFAOYSA-N
XLogP6.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]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

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
5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 144870123
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-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
CID 118186598
2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
CID 118186525
3-[1-(azetidin-3-yl)ethoxy]phenol
CID 105447139
(6-bromo-2-fluoro-3-phenylmethoxyphenyl)-cyclopropylmethanol
CID 171366387
1-(2,3-difluoro-4-phenylmethoxyphenyl)-3-ethylpyrrolidin-2-one
CID 146451240
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one (CID 118161040) is 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one is CC(Oc1cccc(O)c1)C1CCC(CN2Cc3ccc(OCc4ccccc4)c(F)c3C2=O)CC1.
What is the InChIKey of 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
The InChIKey is XJWFPENDHUMPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-20(36-26-9-5-8-25(33)16-26)23-12-10-21(11-13-23)17-32-18-24-14-15-27(29(31)28(24)30(32)34)35-19-22-6-3-2-4-7-22/h2-9,14-16,20-21,23,33H,10-13,17-19H2,1H3.
What are the key properties of 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one?
7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one has a molecular weight of 489.59 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one is sourced from PubChem (CID 118161040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).