6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C31H30N2O4 — CID 4589361

IUPAC6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(Nc3ccc(C)cc3)C(=O)C2(c2ccccc2)C1c1ccccc1OCCO
InChIInChI=1S/C31H30N2O4/c1-3-22-15-18-26-29(35)33(32-24-16-13-21(2)14-17-24)30(36)31(26,23-9-5-4-6-10-23)28(22)25-11-7-8-12-27(25)37-20-19-34/h3-17,26,28,32,34H,1,18-20H2,2H3
InChIKeyIHEBWMYGNOHSBH-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.92
Rot. Bonds8

About 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 4589361) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID4589361
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(Nc3ccc(C)cc3)C(=O)C2(c2ccccc2)C1c1ccccc1OCCO
InChIInChI=1S/C31H30N2O4/c1-3-22-15-18-26-29(35)33(32-24-16-13-21(2)14-17-24)30(36)31(26,23-9-5-4-6-10-23)28(22)25-11-7-8-12-27(25)37-20-19-34/h3-17,26,28,32,34H,1,18-20H2,2H3
InChIKeyIHEBWMYGNOHSBH-UHFFFAOYSA-N
XLogP4.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4129003
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637296
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6653760
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653750
7-ethenyl-8-[2-(2-hydroxyethoxy)phenyl]-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3662172
7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4108018
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4062749
(3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653807
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650705
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651298
(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637219
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651313

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 4589361) is 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(Nc3ccc(C)cc3)C(=O)C2(c2ccccc2)C1c1ccccc1OCCO.
What is the InChIKey of 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is IHEBWMYGNOHSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-3-22-15-18-26-29(35)33(32-24-16-13-21(2)14-17-24)30(36)31(26,23-9-5-4-6-10-23)28(22)25-11-7-8-12-27(25)37-20-19-34/h3-17,26,28,32,34H,1,18-20H2,2H3.
What are the key properties of 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 494.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 4589361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).