2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H33NO7 — CID 3460187

IUPAC2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(C=Cc5cc(OC)c(O)c(OC)c5)C5=C(CC4C3C2=O)C(=O)C(C)=CC5=O)cc1
InChIInChI=1S/C35H33NO7/c1-5-19-6-9-21(10-7-19)36-34(40)24-13-12-22-23(11-8-20-15-28(42-3)33(39)29(16-20)43-4)30-26(17-25(22)31(24)35(36)41)32(38)18(2)14-27(30)37/h6-12,14-16,23-25,31,39H,5,13,17H2,1-4H3
InChIKeyPDCUKSRBIMYZEV-UHFFFAOYSA-N
MW579.65 g/mol
LogP5.15
Rot. Bonds6

About 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3460187) has the molecular formula C35H33NO7 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID3460187
Molecular FormulaC35H33NO7
Molecular Weight579.65 g/mol
Exact Mass579.23
IUPAC Name2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(C=Cc5cc(OC)c(O)c(OC)c5)C5=C(CC4C3C2=O)C(=O)C(C)=CC5=O)cc1
InChIInChI=1S/C35H33NO7/c1-5-19-6-9-21(10-7-19)36-34(40)24-13-12-22-23(11-8-20-15-28(42-3)33(39)29(16-20)43-4)30-26(17-25(22)31(24)35(36)41)32(38)18(2)14-27(30)37/h6-12,14-16,23-25,31,39H,5,13,17H2,1-4H3
InChIKeyPDCUKSRBIMYZEV-UHFFFAOYSA-N
XLogP5.15
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5101170
(3aS,6S,11aS,11bR)-2-(4-chlorophenyl)-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 6666054
(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
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3576268
(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664523
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5000776
(3aS,6S,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664518
(3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663029
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4591347
(3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665668
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3655103
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4256355

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3460187) is 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-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-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(C=Cc5cc(OC)c(O)c(OC)c5)C5=C(CC4C3C2=O)C(=O)C(C)=CC5=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is PDCUKSRBIMYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO7/c1-5-19-6-9-21(10-7-19)36-34(40)24-13-12-22-23(11-8-20-15-28(42-3)33(39)29(16-20)43-4)30-26(17-25(22)31(24)35(36)41)32(38)18(2)14-27(30)37/h6-12,14-16,23-25,31,39H,5,13,17H2,1-4H3.
What are the key properties of 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 579.65 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3460187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).