ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate

C30H29NO3 — CID 67992544

IUPACethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(/C=C/c3cccc4c3CN(c3ccc(C)cc3)C4=O)ccc21
InChIInChI=1S/C30H29NO3/c1-3-34-29(32)18-24-13-12-23-17-21(10-16-26(23)24)9-11-22-5-4-6-27-28(22)19-31(30(27)33)25-14-7-20(2)8-15-25/h4-11,14-17,24H,3,12-13,18-19H2,1-2H3/b11-9+
InChIKeySWGCGOJRKZVDHS-PKNBQFBNSA-N
MW451.57 g/mol
LogP6.31
Rot. Bonds6

About ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 67992544) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID67992544
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Nameethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(/C=C/c3cccc4c3CN(c3ccc(C)cc3)C4=O)ccc21
InChIInChI=1S/C30H29NO3/c1-3-34-29(32)18-24-13-12-23-17-21(10-16-26(23)24)9-11-22-5-4-6-27-28(22)19-31(30(27)33)25-14-7-20(2)8-15-25/h4-11,14-17,24H,3,12-13,18-19H2,1-2H3/b11-9+
InChIKeySWGCGOJRKZVDHS-PKNBQFBNSA-N
XLogP6.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992529
ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992449
ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992437
2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid
CID 67992517
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67992498
ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate
CID 67992425
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate
CID 67992482
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59300493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate (CID 67992544) is ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(/C=C/c3cccc4c3CN(c3ccc(C)cc3)C4=O)ccc21.
What is the InChIKey of ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is SWGCGOJRKZVDHS-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H29NO3/c1-3-34-29(32)18-24-13-12-23-17-21(10-16-26(23)24)9-11-22-5-4-6-27-28(22)19-31(30(27)33)25-14-7-20(2)8-15-25/h4-11,14-17,24H,3,12-13,18-19H2,1-2H3/b11-9+.
What are the key properties of ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 451.57 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 67992544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).