6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H23Cl2NO5 — CID 3647172

About 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3647172) has the molecular formula C30H23Cl2NO5 and a molecular weight of 548.42 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3647172
• Molecular Formula: C30H23Cl2NO5
• Molecular Weight: 548.42 g/mol
• Exact Mass: 547.10
• IUPAC Name: 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C43)C2c2ccc(O)cc2Cl)C1=O
• InChI: InChI=1S/C30H23Cl2NO5/c1-13-3-4-15(10-22(13)31)33-29(37)19-8-7-17-20(26(19)30(33)38)12-21-27(24(35)9-14(2)28(21)36)25(17)18-6-5-16(34)11-23(18)32/h3-7,9-11,19-20,25-26,34H,8,12H2,1-2H3
• InChIKey: RLRPCAAIOXKMFF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3647172) is 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-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-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C43)C2c2ccc(O)cc2Cl)C1=O.

What is the InChIKey of 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is RLRPCAAIOXKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NO5/c1-13-3-4-15(10-22(13)31)33-29(37)19-8-7-17-20(26(19)30(33)38)12-21-27(24(35)9-14(2)28(21)36)25(17)18-6-5-16(34)11-23(18)32/h3-7,9-11,19-20,25-26,34H,8,12H2,1-2H3.

What are the key properties of 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 548.42 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3647172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).