5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C35H29Cl2NO8 — CID 4586536

About 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 4586536) has the molecular formula C35H29Cl2NO8 and a molecular weight of 662.52 g/mol. Its IUPAC name is 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• PubChem CID: 4586536
• Molecular Formula: C35H29Cl2NO8
• Molecular Weight: 662.52 g/mol
• Exact Mass: 661.13
• IUPAC Name: 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• SMILES: COc1cc(C2c3cc4c(cc3C(Nc3ccc(Cl)cc3C(=O)c3ccccc3Cl)C3COC(=O)C23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C35H29Cl2NO8/c1-41-28-10-17(11-29(42-2)34(28)43-3)30-20-13-26-27(46-16-45-26)14-21(20)32(23-15-44-35(40)31(23)30)38-25-9-8-18(36)12-22(25)33(39)19-6-4-5-7-24(19)37/h4-14,23,30-32,38H,15-16H2,1-3H3
• InChIKey: JPTYRQOYOGPYKK-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.52
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The IUPAC name of 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 4586536) is 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

What is the SMILES notation for 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The canonical SMILES for 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc(C2c3cc4c(cc3C(Nc3ccc(Cl)cc3C(=O)c3ccccc3Cl)C3COC(=O)C23)OCO4)cc(OC)c1OC.

What is the InChIKey of 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The InChIKey is JPTYRQOYOGPYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2NO8/c1-41-28-10-17(11-29(42-2)34(28)43-3)30-20-13-26-27(46-16-45-26)14-21(20)32(23-15-44-35(40)31(23)30)38-25-9-8-18(36)12-22(25)33(39)19-6-4-5-7-24(19)37/h4-14,23,30-32,38H,15-16H2,1-3H3.

What are the key properties of 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 662.52 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-2-(2-chlorobenzoyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 4586536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).