1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one

C28H26N4O4 — CID 154059881

About 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one

1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one (PubChem CID 154059881) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
• PubChem CID: 154059881
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
• SMILES: COc1cc(Nc2ncccc2C=CC(=O)c2cccnc2Nc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C28H26N4O4/c1-34-24-17-21(18-25(35-2)26(24)36-3)32-27-19(9-7-15-29-27)13-14-23(33)22-12-8-16-30-28(22)31-20-10-5-4-6-11-20/h4-18H,1-3H3,(H,29,32)(H,30,31)
• InChIKey: NYJLQMQEOHQYGY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?

The IUPAC name of 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one (CID 154059881) is 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one.

What is the SMILES notation for 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?

The canonical SMILES for 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one is COc1cc(Nc2ncccc2C=CC(=O)c2cccnc2Nc2ccccc2)cc(OC)c1OC.

What is the InChIKey of 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?

The InChIKey is NYJLQMQEOHQYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-34-24-17-21(18-25(35-2)26(24)36-3)32-27-19(9-7-15-29-27)13-14-23(33)22-12-8-16-30-28(22)31-20-10-5-4-6-11-20/h4-18H,1-3H3,(H,29,32)(H,30,31).

What are the key properties of 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?

1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 482.54 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 154059881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).