2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one

C23H27NO4 — CID 118468152

IUPAC2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(C)c2C)CN(C2COCCC2O)C3=O)cc1
InChIInChI=1S/C23H27NO4/c1-14-15(2)20-12-24(21-13-28-9-8-22(21)25)23(26)19(20)11-17(14)10-16-4-6-18(27-3)7-5-16/h4-7,11,21-22,25H,8-10,12-13H2,1-3H3
InChIKeyTYTRQXGARQKALD-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one

2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one (PubChem CID 118468152) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
PubChem CID118468152
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(C)c2C)CN(C2COCCC2O)C3=O)cc1
InChIInChI=1S/C23H27NO4/c1-14-15(2)20-12-24(21-13-28-9-8-22(21)25)23(26)19(20)11-17(14)10-16-4-6-18(27-3)7-5-16/h4-7,11,21-22,25H,8-10,12-13H2,1-3H3
InChIKeyTYTRQXGARQKALD-UHFFFAOYSA-N
XLogP3.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-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

2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 123623677
6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
CID 118474210
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 123872834
2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
CID 118468295
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138668962
8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde
CID 123788005
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one (CID 118468152) is 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one is COc1ccc(Cc2cc3c(c(C)c2C)CN(C2COCCC2O)C3=O)cc1.
What is the InChIKey of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The InChIKey is TYTRQXGARQKALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14-15(2)20-12-24(21-13-28-9-8-22(21)25)23(26)19(20)11-17(14)10-16-4-6-18(27-3)7-5-16/h4-7,11,21-22,25H,8-10,12-13H2,1-3H3.
What are the key properties of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one has a molecular weight of 381.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 118468152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).