2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane

C25H34N2O4 — CID 142516207

IUPAC2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane
SMILESC=C(/C=C\C(=C)COc1cccc2c1CN(C(CCC(C)=O)C(N)=O)C2=O)CC.CC
InChIInChI=1S/C23H28N2O4.C2H6/c1-5-15(2)9-10-16(3)14-29-21-8-6-7-18-19(21)13-25(23(18)28)20(22(24)27)12-11-17(4)26;1-2/h6-10,20H,2-3,5,11-14H2,1,4H3,(H2,24,27);1-2H3/b10-9-;
InChIKeyOXMGSFJAALOTJJ-KVVVOXFISA-N
MW426.56 g/mol
LogP4.35
Rot. Bonds11

About 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane

2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane (PubChem CID 142516207) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane.

Molecular Properties

Compound Name2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane
PubChem CID142516207
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane
SMILESC=C(/C=C\C(=C)COc1cccc2c1CN(C(CCC(C)=O)C(N)=O)C2=O)CC.CC
InChIInChI=1S/C23H28N2O4.C2H6/c1-5-15(2)9-10-16(3)14-29-21-8-6-7-18-19(21)13-25(23(18)28)20(22(24)27)12-11-17(4)26;1-2/h6-10,20H,2-3,5,11-14H2,1,4H3,(H2,24,27);1-2H3/b10-9-;
InChIKeyOXMGSFJAALOTJJ-KVVVOXFISA-N
XLogP4.35
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane with MolForge

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Related Compounds

tert-butyl 5-amino-4-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 153367630
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
CID 129236824
methyl 5-amino-5-oxo-4-[3-oxo-7-(quinolin-2-ylmethoxy)-1H-isoindol-2-yl]pentanoate
CID 67334661
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67332761
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849
tert-butyl (4S)-5-amino-4-[7-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278154
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668
methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67333740
3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
CID 118582977
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane?
The IUPAC name of 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane (CID 142516207) is 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane.
What is the SMILES notation for 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane?
The canonical SMILES for 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane is C=C(/C=C\C(=C)COc1cccc2c1CN(C(CCC(C)=O)C(N)=O)C2=O)CC.CC.
What is the InChIKey of 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane?
The InChIKey is OXMGSFJAALOTJJ-KVVVOXFISA-N. The full InChI is InChI=1S/C23H28N2O4.C2H6/c1-5-15(2)9-10-16(3)14-29-21-8-6-7-18-19(21)13-25(23(18)28)20(22(24)27)12-11-17(4)26;1-2/h6-10,20H,2-3,5,11-14H2,1,4H3,(H2,24,27);1-2H3/b10-9-;.
What are the key properties of 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane?
2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane has a molecular weight of 426.56 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane is sourced from PubChem (CID 142516207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).