N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C28H28Cl2N2O5 — CID 3847160

About N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 3847160) has the molecular formula C28H28Cl2N2O5 and a molecular weight of 543.45 g/mol. Its IUPAC name is N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 3847160
• Molecular Formula: C28H28Cl2N2O5
• Molecular Weight: 543.45 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCc3cccc(Cl)c3Cl)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C28H28Cl2N2O5/c1-15(33)32-21-10-8-16-12-24(35-2)27(36-3)28(37-4)25(16)18-9-11-22(23(34)13-19(18)21)31-14-17-6-5-7-20(29)26(17)30/h5-7,9,11-13,21H,8,10,14H2,1-4H3,(H,31,34)(H,32,33)
• InChIKey: XRFZYUABPPIQRV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 3847160) is N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCc3cccc(Cl)c3Cl)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is XRFZYUABPPIQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5/c1-15(33)32-21-10-8-16-12-24(35-2)27(36-3)28(37-4)25(16)18-9-11-22(23(34)13-19(18)21)31-14-17-6-5-7-20(29)26(17)30/h5-7,9,11-13,21H,8,10,14H2,1-4H3,(H,31,34)(H,32,33).

What are the key properties of N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 543.45 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 3847160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).