1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

C21H15Cl2N3O4 — CID 123651664

About 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 123651664) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 123651664
• Molecular Formula: C21H15Cl2N3O4
• Molecular Weight: 444.27 g/mol
• Exact Mass: 443.04
• IUPAC Name: 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)c2cccnc2Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H15Cl2N3O4/c1-30-20-9-5-13(11-18(20)26(28)29)4-8-19(27)15-3-2-10-24-21(15)25-17-7-6-14(22)12-16(17)23/h2-12H,1H3,(H,24,25)
• InChIKey: LJJFHOAWTIQVNX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.27
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (CID 123651664) is 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cccnc2Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].

What is the InChIKey of 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

The InChIKey is LJJFHOAWTIQVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c1-30-20-9-5-13(11-18(20)26(28)29)4-8-19(27)15-3-2-10-24-21(15)25-17-7-6-14(22)12-16(17)23/h2-12H,1H3,(H,24,25).

What are the key properties of 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 444.27 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 123651664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).