methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C32H29Cl2NO4 — CID 139941647

About methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 139941647) has the molecular formula C32H29Cl2NO4 and a molecular weight of 562.49 g/mol. Its IUPAC name is methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
• PubChem CID: 139941647
• Molecular Formula: C32H29Cl2NO4
• Molecular Weight: 562.49 g/mol
• Exact Mass: 561.15
• IUPAC Name: methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
• SMILES: C=C(C(=O)N1CC2C3(c4ccc(Cl)cc4Cl)CCC(c4ccccc43)C2(C(=O)OC)C1)c1ccccc1OC
• InChI: InChI=1S/C32H29Cl2NO4/c1-19(21-8-5-7-11-27(21)38-2)29(36)35-17-28-31(25-13-12-20(33)16-26(25)34)15-14-24(22-9-4-6-10-23(22)31)32(28,18-35)30(37)39-3/h4-13,16,24,28H,1,14-15,17-18H2,2-3H3
• InChIKey: VQAFBRYPMHTQDB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The IUPAC name of methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 139941647) is methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

What is the SMILES notation for methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The canonical SMILES for methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is C=C(C(=O)N1CC2C3(c4ccc(Cl)cc4Cl)CCC(c4ccccc43)C2(C(=O)OC)C1)c1ccccc1OC.

What is the InChIKey of methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The InChIKey is VQAFBRYPMHTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2NO4/c1-19(21-8-5-7-11-27(21)38-2)29(36)35-17-28-31(25-13-12-20(33)16-26(25)34)15-14-24(22-9-4-6-10-23(22)31)32(28,18-35)30(37)39-3/h4-13,16,24,28H,1,14-15,17-18H2,2-3H3.

What are the key properties of methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 562.49 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 139941647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).