3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one

C22H25NO4 — CID 10737705

IUPAC3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one
SMILESC=CCc1cc2c(cc1OCOC)C(=O)N(C)C2(O)CCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-4-8-17-13-19-18(14-20(17)27-15-26-3)21(24)23(2)22(19,25)12-11-16-9-6-5-7-10-16/h4-7,9-10,13-14,25H,1,8,11-12,15H2,2-3H3
InChIKeyXUNSVVURHAMFOC-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.26
Rot. Bonds8

About 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one

3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one (PubChem CID 10737705) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one
PubChem CID10737705
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one
SMILESC=CCc1cc2c(cc1OCOC)C(=O)N(C)C2(O)CCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-4-8-17-13-19-18(14-20(17)27-15-26-3)21(24)23(2)22(19,25)12-11-16-9-6-5-7-10-16/h4-7,9-10,13-14,25H,1,8,11-12,15H2,2-3H3
InChIKeyXUNSVVURHAMFOC-UHFFFAOYSA-N
XLogP3.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hericerin
CID 102195678
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
Hericenone B
CID 14482559
12b-Hydroxy-2,3-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 10935844
4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
CID 53390432
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
CID 53390519
3'-((2-Cyclopentyl-1-oxoisoindolin-5-yloxy)methyl)-6-methoxybiphenyl-3-carboxylic acid
CID 66799669
Isohericerin
CID 57330600
4-hydroxy-5-(2-hydroxyethyl)-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 156443517
2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 2207412
6-(3,7-Dimethyl-2,6-octadienyl)-2,3-dihydro-7-hydroxy-5-methoxy-2-(2-phenylethyl)-1H-isoindol-1-one, 9CI
CID 131752403
12b-Hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 46918658

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one?
The IUPAC name of 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one (CID 10737705) is 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one.
What is the SMILES notation for 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one?
The canonical SMILES for 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one is C=CCc1cc2c(cc1OCOC)C(=O)N(C)C2(O)CCc1ccccc1.
What is the InChIKey of 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one?
The InChIKey is XUNSVVURHAMFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-8-17-13-19-18(14-20(17)27-15-26-3)21(24)23(2)22(19,25)12-11-16-9-6-5-7-10-16/h4-7,9-10,13-14,25H,1,8,11-12,15H2,2-3H3.
What are the key properties of 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one?
3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one has a molecular weight of 367.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one is sourced from PubChem (CID 10737705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).