N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide

C35H34N2O3 — CID 139602202

About N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide

N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide (PubChem CID 139602202) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide
• PubChem CID: 139602202
• Molecular Formula: C35H34N2O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide
• SMILES: CCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2cccnc2OCC=Cc2ccccc2)c1
• InChI: InChI=1S/C35H34N2O3/c1-3-28-16-9-17-29(4-2)34(28)37-33(39)25-27-14-8-18-31(24-27)32(38)21-20-30-19-10-22-36-35(30)40-23-11-15-26-12-6-5-7-13-26/h5-22,24H,3-4,23,25H2,1-2H3,(H,37,39)
• InChIKey: MMESARRGQWJSSR-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
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 N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?

The IUPAC name of N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide (CID 139602202) is N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide is CCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2cccnc2OCC=Cc2ccccc2)c1.

What is the InChIKey of N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?

The InChIKey is MMESARRGQWJSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-3-28-16-9-17-29(4-2)34(28)37-33(39)25-27-14-8-18-31(24-27)32(38)21-20-30-19-10-22-36-35(30)40-23-11-15-26-12-6-5-7-13-26/h5-22,24H,3-4,23,25H2,1-2H3,(H,37,39).

What are the key properties of N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?

N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 530.67 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 139602202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).