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

C28H28O5 — CID 74385583

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

6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 74385583) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

• Compound Name: 6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
• PubChem CID: 74385583
• Molecular Formula: C28H28O5
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.19
• IUPAC Name: 6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
• SMILES: O=C(O)CCC=CCC1COC(c2ccccc2-c2ccccc2)OC1c1ccccc1O
• InChI: InChI=1S/C28H28O5/c29-25-17-10-9-16-24(25)27-21(13-5-2-6-18-26(30)31)19-32-28(33-27)23-15-8-7-14-22(23)20-11-3-1-4-12-20/h1-5,7-12,14-17,21,27-29H,6,13,18-19H2,(H,30,31)
• InChIKey: BNQNWVVMSITUTR-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	6.27
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-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?

The IUPAC name of 6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 74385583) is 6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

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

The canonical SMILES for 6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CCC=CCC1COC(c2ccccc2-c2ccccc2)OC1c1ccccc1O.

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

The InChIKey is BNQNWVVMSITUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c29-25-17-10-9-16-24(25)27-21(13-5-2-6-18-26(30)31)19-32-28(33-27)23-15-8-7-14-22(23)20-11-3-1-4-12-20/h1-5,7-12,14-17,21,27-29H,6,13,18-19H2,(H,30,31).

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

6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 444.53 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 74385583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).