2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one

C21H23NO3 — CID 58243705

IUPAC2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(C(=O)CC(C)C)ccc3C2=O)cc1
InChIInChI=1S/C21H23NO3/c1-14(2)10-20(23)16-6-9-19-17(11-16)13-22(21(19)24)12-15-4-7-18(25-3)8-5-15/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyIFBMKWMNCIGRKB-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.08
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one

2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one (PubChem CID 58243705) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one
PubChem CID58243705
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(C(=O)CC(C)C)ccc3C2=O)cc1
InChIInChI=1S/C21H23NO3/c1-14(2)10-20(23)16-6-9-19-17(11-16)13-22(21(19)24)12-15-4-7-18(25-3)8-5-15/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyIFBMKWMNCIGRKB-UHFFFAOYSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
N-ethyl-6-fluoro-2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 70246920
3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid
CID 22482139
N-ethyl-4-fluoro-2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 58243523
6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate
CID 123966627
5-methoxy-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 22594208
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide
CID 169179758
N,N-dimethyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 166530339
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one (CID 58243705) is 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one is COc1ccc(CN2Cc3cc(C(=O)CC(C)C)ccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one?
The InChIKey is IFBMKWMNCIGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(2)10-20(23)16-6-9-19-17(11-16)13-22(21(19)24)12-15-4-7-18(25-3)8-5-15/h4-9,11,14H,10,12-13H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one?
2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one has a molecular weight of 337.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one is sourced from PubChem (CID 58243705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).