2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C51H43NO7 — CID 4200876

IUPAC2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)C(c7ccccc7)=CC(=O)C6(c6ccccc6)C5c5cccc(C)c5O)C4C3=O)cc2)c1
InChIInChI=1S/C51H43NO7/c1-30-11-10-16-39(47(30)54)46-37-24-25-38-45(50(57)52(49(38)56)35-21-18-31(19-22-35)17-20-33-27-36(58-2)23-26-43(33)59-3)41(37)28-42-48(55)40(32-12-6-4-7-13-32)29-44(53)51(42,46)34-14-8-5-9-15-34/h4-24,26-27,29,38,41-42,45-46,54H,25,28H2,1-3H3
InChIKeyQZESYOZDFUUDIU-UHFFFAOYSA-N
MW781.91 g/mol
LogP8.92
Rot. Bonds8

About 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4200876) has the molecular formula C51H43NO7 and a molecular weight of 781.91 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4200876
Molecular FormulaC51H43NO7
Molecular Weight781.91 g/mol
Exact Mass781.30
IUPAC Name2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)C(c7ccccc7)=CC(=O)C6(c6ccccc6)C5c5cccc(C)c5O)C4C3=O)cc2)c1
InChIInChI=1S/C51H43NO7/c1-30-11-10-16-39(47(30)54)46-37-24-25-38-45(50(57)52(49(38)56)35-21-18-31(19-22-35)17-20-33-27-36(58-2)23-26-43(33)59-3)41(37)28-42-48(55)40(32-12-6-4-7-13-32)29-44(53)51(42,46)34-14-8-5-9-15-34/h4-24,26-27,29,38,41-42,45-46,54H,25,28H2,1-3H3
InChIKeyQZESYOZDFUUDIU-UHFFFAOYSA-N
XLogP8.92
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.91
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661121
2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170360
[3-[6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 5065120
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660354
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099338
6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5155140
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660576
2-(4-ethenylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5199594
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethenylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660805
2-(4-acetylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549824
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660441
8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3564660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4200876) is 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)C(c7ccccc7)=CC(=O)C6(c6ccccc6)C5c5cccc(C)c5O)C4C3=O)cc2)c1.
What is the InChIKey of 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is QZESYOZDFUUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43NO7/c1-30-11-10-16-39(47(30)54)46-37-24-25-38-45(50(57)52(49(38)56)35-21-18-31(19-22-35)17-20-33-27-36(58-2)23-26-43(33)59-3)41(37)28-42-48(55)40(32-12-6-4-7-13-32)29-44(53)51(42,46)34-14-8-5-9-15-34/h4-24,26-27,29,38,41-42,45-46,54H,25,28H2,1-3H3.
What are the key properties of 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 781.91 g/mol, XLogP of 8.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4200876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).