ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate

C18H27NO3 — CID 153352723

IUPACethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
SMILESCC.CCOC(=O)C(CC(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H21NO3.C2H6/c1-4-20-16(19)14(9-11(2)3)17-10-12-7-5-6-8-13(12)15(17)18;1-2/h5-8,11,14H,4,9-10H2,1-3H3;1-2H3
InChIKeyVPATYKLKAKPARM-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.65
Rot. Bonds5

About ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate

ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate (PubChem CID 153352723) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate.

Molecular Properties

Compound Nameethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
PubChem CID153352723
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nameethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
SMILESCC.CCOC(=O)C(CC(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H21NO3.C2H6/c1-4-20-16(19)14(9-11(2)3)17-10-12-7-5-6-8-13(12)15(17)18;1-2/h5-8,11,14H,4,9-10H2,1-3H3;1-2H3
InChIKeyVPATYKLKAKPARM-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N,N-dipropylpentanamide
CID 20905724
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 39348917
N-(3,5-dimethylphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905754
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
CID 101264163
2-butan-2-yl-3H-isoindol-1-one;ethane
CID 177036147
(2R)-N-(3,5-dichlorophenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 40559094
(2R)-N-(3-methoxyphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688682
2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905753

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate?
The IUPAC name of ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate (CID 153352723) is ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate.
What is the SMILES notation for ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate?
The canonical SMILES for ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate is CC.CCOC(=O)C(CC(C)C)N1Cc2ccccc2C1=O.
What is the InChIKey of ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate?
The InChIKey is VPATYKLKAKPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.C2H6/c1-4-20-16(19)14(9-11(2)3)17-10-12-7-5-6-8-13(12)15(17)18;1-2/h5-8,11,14H,4,9-10H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate?
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate has a molecular weight of 305.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate is sourced from PubChem (CID 153352723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).