(E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide

C26H24Cl2N4O5 — CID 42708736

About (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42708736) has the molecular formula C26H24Cl2N4O5 and a molecular weight of 543.41 g/mol. Its IUPAC name is (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 42708736
• Molecular Formula: C26H24Cl2N4O5
• Molecular Weight: 543.41 g/mol
• Exact Mass: 542.11
• IUPAC Name: (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(N(CCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C26H24Cl2N4O5/c1-37-22-11-9-20(10-12-22)31(26(34)30-19-6-13-23(27)24(28)17-19)16-2-15-29-25(33)14-5-18-3-7-21(8-4-18)32(35)36/h3-14,17H,2,15-16H2,1H3,(H,29,33)(H,30,34)/b14-5+
• InChIKey: FBKSRZWNDMWQNQ-LHHJGKSTSA-N
• XLogP: 6.17
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42708736) is (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(N(CCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is FBKSRZWNDMWQNQ-LHHJGKSTSA-N. The full InChI is InChI=1S/C26H24Cl2N4O5/c1-37-22-11-9-20(10-12-22)31(26(34)30-19-6-13-23(27)24(28)17-19)16-2-15-29-25(33)14-5-18-3-7-21(8-4-18)32(35)36/h3-14,17H,2,15-16H2,1H3,(H,29,33)(H,30,34)/b14-5+.

What are the key properties of (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 543.41 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42708736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).