6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H22Br2INO6 — CID 4165877

IUPAC6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c(Br)c(Br)c1O
InChIInChI=1S/C30H22Br2INO6/c1-12-9-20(35)18-10-17-15(22(24(18)27(12)36)19-11-21(40-2)28(37)26(32)25(19)31)7-8-16-23(17)30(39)34(29(16)38)14-5-3-13(33)4-6-14/h3-7,9,11,16-17,22-23,37H,8,10H2,1-2H3
InChIKeyOWJRKFIVXVFJQH-UHFFFAOYSA-N
MW779.22 g/mol
LogP6.16
Rot. Bonds3

About 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4165877) has the molecular formula C30H22Br2INO6 and a molecular weight of 779.22 g/mol. Its IUPAC name is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4165877
Molecular FormulaC30H22Br2INO6
Molecular Weight779.22 g/mol
Exact Mass776.89
IUPAC Name6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c(Br)c(Br)c1O
InChIInChI=1S/C30H22Br2INO6/c1-12-9-20(35)18-10-17-15(22(24(18)27(12)36)19-11-21(40-2)28(37)26(32)25(19)31)7-8-16-23(17)30(39)34(29(16)38)14-5-3-13(33)4-6-14/h3-7,9,11,16-17,22-23,37H,8,10H2,1-2H3
InChIKeyOWJRKFIVXVFJQH-UHFFFAOYSA-N
XLogP6.16
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.22
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6664483
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4525595
methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4165872
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
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3675631
(3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666246
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665106
(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663852
2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5066803
2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4204926
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
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-bromophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665067

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4165877) is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c(Br)c(Br)c1O.
What is the InChIKey of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is OWJRKFIVXVFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br2INO6/c1-12-9-20(35)18-10-17-15(22(24(18)27(12)36)19-11-21(40-2)28(37)26(32)25(19)31)7-8-16-23(17)30(39)34(29(16)38)14-5-3-13(33)4-6-14/h3-7,9,11,16-17,22-23,37H,8,10H2,1-2H3.
What are the key properties of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 779.22 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4165877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).