6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C22H22Cl2O5 — CID 75965547

About 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 75965547) has the molecular formula C22H22Cl2O5 and a molecular weight of 437.32 g/mol. Its IUPAC name is 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

• Compound Name: 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
• PubChem CID: 75965547
• Molecular Formula: C22H22Cl2O5
• Molecular Weight: 437.32 g/mol
• Exact Mass: 436.08
• IUPAC Name: 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
• SMILES: O=C(O)CCC=CCC1COC(c2cccc(Cl)c2Cl)OC1c1ccccc1O
• InChI: InChI=1S/C22H22Cl2O5/c23-17-10-6-9-16(20(17)24)22-28-13-14(7-2-1-3-12-19(26)27)21(29-22)15-8-4-5-11-18(15)25/h1-2,4-6,8-11,14,21-22,25H,3,7,12-13H2,(H,26,27)
• InChIKey: PNPJJFJDDHOOKH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.32
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?

The IUPAC name of 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 75965547) is 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

What is the SMILES notation for 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?

The canonical SMILES for 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CCC=CCC1COC(c2cccc(Cl)c2Cl)OC1c1ccccc1O.

What is the InChIKey of 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?

The InChIKey is PNPJJFJDDHOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2O5/c23-17-10-6-9-16(20(17)24)22-28-13-14(7-2-1-3-12-19(26)27)21(29-22)15-8-4-5-11-18(15)25/h1-2,4-6,8-11,14,21-22,25H,3,7,12-13H2,(H,26,27).

What are the key properties of 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?

6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 437.32 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 75965547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).