dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate

C23H17Cl2NO6 — CID 17117500

About dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 17117500) has the molecular formula C23H17Cl2NO6 and a molecular weight of 474.30 g/mol. Its IUPAC name is dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 17117500
• Molecular Formula: C23H17Cl2NO6
• Molecular Weight: 474.30 g/mol
• Exact Mass: 473.04
• IUPAC Name: dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc(C(=O)OC)c1
• InChI: InChI=1S/C23H17Cl2NO6/c1-30-22(28)14-7-15(23(29)31-2)11-18(10-14)26-21(27)6-4-19-3-5-20(32-19)13-8-16(24)12-17(25)9-13/h3-12H,1-2H3,(H,26,27)/b6-4+
• InChIKey: INBHVQLZORYKMR-GQCTYLIASA-N
• XLogP: 5.48
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.30
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate (CID 17117500) is dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is INBHVQLZORYKMR-GQCTYLIASA-N. The full InChI is InChI=1S/C23H17Cl2NO6/c1-30-22(28)14-7-15(23(29)31-2)11-18(10-14)26-21(27)6-4-19-3-5-20(32-19)13-8-16(24)12-17(25)9-13/h3-12H,1-2H3,(H,26,27)/b6-4+.

What are the key properties of dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 474.30 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17117500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).