methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate

C21H23NO3 — CID 15877346

IUPACmethyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate
SMILESCOC(=O)CC1(c2ccccc2)c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C21H23NO3/c1-15(2)14-22-20(24)17-11-7-8-12-18(17)21(22,13-19(23)25-3)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeyQUVXFDRDARBATR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate

methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate (PubChem CID 15877346) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate
PubChem CID15877346
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate
SMILESCOC(=O)CC1(c2ccccc2)c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C21H23NO3/c1-15(2)14-22-20(24)17-11-7-8-12-18(17)21(22,13-19(23)25-3)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeyQUVXFDRDARBATR-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
CID 10501979
methyl 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)acetate
CID 10982310
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate
CID 118344150
2-ethyl-3-(ethylamino)-3-phenylisoindol-1-one
CID 170908629
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate
CID 24856226
(3S)-3-hydroxy-3-phenyl-2-(trimethylsilylmethyl)isoindol-1-one
CID 124628887
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
propan-2-yl 2-[9-(2-oxo-2-propan-2-yloxyethyl)fluoren-9-yl]acetate
CID 141442965

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate?
The IUPAC name of methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate (CID 15877346) is methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate is COC(=O)CC1(c2ccccc2)c2ccccc2C(=O)N1CC(C)C.
What is the InChIKey of methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate?
The InChIKey is QUVXFDRDARBATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15(2)14-22-20(24)17-11-7-8-12-18(17)21(22,13-19(23)25-3)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3.
What are the key properties of methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate?
methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate has a molecular weight of 337.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate is sourced from PubChem (CID 15877346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).