2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H25NO5 — CID 4193091

IUPAC2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(c5ccc(O)cc5)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
InChIInChI=1S/C31H25NO5/c1-3-17-4-8-19(9-5-17)32-30(36)22-13-12-21-23(27(22)31(32)37)15-24-25(34)14-16(2)29(35)28(24)26(21)18-6-10-20(33)11-7-18/h3-12,14,22-23,26-27,33H,1,13,15H2,2H3
InChIKeyWNIOKHCXNYNYMZ-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.67
Rot. Bonds3

About 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4193091) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4193091
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(c5ccc(O)cc5)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
InChIInChI=1S/C31H25NO5/c1-3-17-4-8-19(9-5-17)32-30(36)22-13-12-21-23(27(22)31(32)37)15-24-25(34)14-16(2)29(35)28(24)26(21)18-6-10-20(33)11-7-18/h3-12,14,22-23,26-27,33H,1,13,15H2,2H3
InChIKeyWNIOKHCXNYNYMZ-UHFFFAOYSA-N
XLogP4.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665555
(3aS,6S,11aS,11bR)-6-(4-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663957
6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3624098
(3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664225
(3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663465
2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3523823
(3aS,6R,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665598
(3aS,6S,11aS,11bR)-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666049
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665524
2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4046870
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3552231

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4193091) is 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(c5ccc(O)cc5)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is WNIOKHCXNYNYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5/c1-3-17-4-8-19(9-5-17)32-30(36)22-13-12-21-23(27(22)31(32)37)15-24-25(34)14-16(2)29(35)28(24)26(21)18-6-10-20(33)11-7-18/h3-12,14,22-23,26-27,33H,1,13,15H2,2H3.
What are the key properties of 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 491.54 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4193091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).