(E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid

C25H23Cl2NO4 — CID 59405966

About (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid (PubChem CID 59405966) has the molecular formula C25H23Cl2NO4 and a molecular weight of 472.37 g/mol. Its IUPAC name is (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid
• PubChem CID: 59405966
• Molecular Formula: C25H23Cl2NO4
• Molecular Weight: 472.37 g/mol
• Exact Mass: 471.10
• IUPAC Name: (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid
• SMILES: CCc1cccc(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(/C=C/C(=O)O)cc2)c1
• InChI: InChI=1S/C25H23Cl2NO4/c1-2-17-4-3-5-20(14-17)32-16-23-21(26)15-22(27)25(31)28(23)13-12-19-8-6-18(7-9-19)10-11-24(29)30/h3-11,14-15H,2,12-13,16H2,1H3,(H,29,30)/b11-10+
• InChIKey: WKHRBYGBDRELJF-ZHACJKMWSA-N
• XLogP: 5.64
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	5.64
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 (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid (CID 59405966) is (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid is CCc1cccc(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(/C=C/C(=O)O)cc2)c1.

What is the InChIKey of (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid?

The InChIKey is WKHRBYGBDRELJF-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H23Cl2NO4/c1-2-17-4-3-5-20(14-17)32-16-23-21(26)15-22(27)25(31)28(23)13-12-19-8-6-18(7-9-19)10-11-24(29)30/h3-11,14-15H,2,12-13,16H2,1H3,(H,29,30)/b11-10+.

What are the key properties of (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 472.37 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59405966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).