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

C31H24ClNO5 — CID 3624098

About 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

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 (PubChem CID 3624098) has the molecular formula C31H24ClNO5 and a molecular weight of 525.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3624098
• Molecular Formula: C31H24ClNO5
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.13
• IUPAC Name: 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
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(c5cc(Cl)ccc5O)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
• InChI: InChI=1S/C31H24ClNO5/c1-3-16-4-7-18(8-5-16)33-30(37)20-10-9-19-21(27(20)31(33)38)14-23-25(35)12-15(2)29(36)28(23)26(19)22-13-17(32)6-11-24(22)34/h3-9,11-13,20-21,26-27,34H,1,10,14H2,2H3
• InChIKey: HLLWILHGXWRMMQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	5.32
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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=Cc1ccc(N2C(=O)C3CC=C4C(c5cc(Cl)ccc5O)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1.

What is the InChIKey of 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?

The InChIKey is HLLWILHGXWRMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO5/c1-3-16-4-7-18(8-5-16)33-30(37)20-10-9-19-21(27(20)31(33)38)14-23-25(35)12-15(2)29(36)28(23)26(19)22-13-17(32)6-11-24(22)34/h3-9,11-13,20-21,26-27,34H,1,10,14H2,2H3.

What are the key properties of 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?

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 has a molecular weight of 525.99 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3624098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).