3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C17H17NO3 — CID 3653878

IUPAC3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2OC)cc1
InChIInChI=1S/C17H17NO3/c1-20-13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)17(18)21-2/h3-10,17H,11H2,1-2H3
InChIKeyCAFWLMUFXVMLDA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.00
Rot. Bonds4

About 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 3653878) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID3653878
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2OC)cc1
InChIInChI=1S/C17H17NO3/c1-20-13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)17(18)21-2/h3-10,17H,11H2,1-2H3
InChIKeyCAFWLMUFXVMLDA-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 7278906
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one
CID 102202344
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 132524784
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
6-benzyl-11-methoxy-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
CID 67945980

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 3653878) is 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2OC)cc1.
What is the InChIKey of 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is CAFWLMUFXVMLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)17(18)21-2/h3-10,17H,11H2,1-2H3.
What are the key properties of 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 283.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 3653878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).