4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C26H25Cl2NO5 — CID 59405817

About 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 59405817) has the molecular formula C26H25Cl2NO5 and a molecular weight of 502.39 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 59405817
• Molecular Formula: C26H25Cl2NO5
• Molecular Weight: 502.39 g/mol
• Exact Mass: 501.11
• IUPAC Name: 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: C/C=C/c1ccc(OCC)c(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C26H25Cl2NO5/c1-3-5-18-8-11-23(33-4-2)24(14-18)34-16-22-20(27)15-21(28)25(30)29(22)13-12-17-6-9-19(10-7-17)26(31)32/h3,5-11,14-15H,4,12-13,16H2,1-2H3,(H,31,32)/b5-3+
• InChIKey: SBPRTHMTPUUDMC-HWKANZROSA-N
• XLogP: 6.11
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 59405817) is 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is C/C=C/c1ccc(OCC)c(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is SBPRTHMTPUUDMC-HWKANZROSA-N. The full InChI is InChI=1S/C26H25Cl2NO5/c1-3-5-18-8-11-23(33-4-2)24(14-18)34-16-22-20(27)15-21(28)25(30)29(22)13-12-17-6-9-19(10-7-17)26(31)32/h3,5-11,14-15H,4,12-13,16H2,1-2H3,(H,31,32)/b5-3+.

What are the key properties of 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 502.39 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-[[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 59405817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).