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

C30H23ClFNO5 — CID 3561645

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

2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3561645) has the molecular formula C30H23ClFNO5 and a molecular weight of 531.97 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3561645
• Molecular Formula: C30H23ClFNO5
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.12
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)C2c2cccc(F)c2O)C1=O
• InChI: InChI=1S/C30H23ClFNO5/c1-13-6-7-15(11-21(13)31)33-29(37)18-9-8-16-19(25(18)30(33)38)12-20-26(23(34)10-14(2)27(20)35)24(16)17-4-3-5-22(32)28(17)36/h3-8,10-11,18-19,24-25,36H,9,12H2,1-2H3
• InChIKey: FBQHZWVDJMSUKC-UHFFFAOYSA-N
• XLogP: 5.13
• 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	531.97
LogP ≤ 5	5.13
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 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3561645) is 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-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-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)C2c2cccc(F)c2O)C1=O.

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

The InChIKey is FBQHZWVDJMSUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFNO5/c1-13-6-7-15(11-21(13)31)33-29(37)18-9-8-16-19(25(18)30(33)38)12-20-26(23(34)10-14(2)27(20)35)24(16)17-4-3-5-22(32)28(17)36/h3-8,10-11,18-19,24-25,36H,9,12H2,1-2H3.

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

2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 531.97 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3561645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).