2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H24ClNO6 — CID 3394658

About 2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3394658) has the molecular formula C29H24ClNO6 and a molecular weight of 517.97 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-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-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3394658
• Molecular Formula: C29H24ClNO6
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)C(c1ccc(CO)o1)C1=CCC3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3C1C2
• InChI: InChI=1S/C29H24ClNO6/c1-13-3-4-15(10-21(13)30)31-28(35)18-7-6-17-19(24(18)29(31)36)11-20-22(33)9-14(2)27(34)26(20)25(17)23-8-5-16(12-32)37-23/h3-6,8-10,18-19,24-25,32H,7,11-12H2,1-2H3
• InChIKey: HKODMTRDYWTLTR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[5-(hydroxymethyl)furan-2-yl]-8-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-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3394658) is 2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-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-[5-(hydroxymethyl)furan-2-yl]-8-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-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)C(c1ccc(CO)o1)C1=CCC3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3C1C2.

What is the InChIKey of 2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is HKODMTRDYWTLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO6/c1-13-3-4-15(10-21(13)30)31-28(35)18-7-6-17-19(24(18)29(31)36)11-20-22(33)9-14(2)27(34)26(20)25(17)23-8-5-16(12-32)37-23/h3-6,8-10,18-19,24-25,32H,7,11-12H2,1-2H3.

What are the key properties of 2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 517.97 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3394658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).