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

C34H33NO5 — CID 74385262

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

6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 74385262) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is 6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

• Compound Name: 6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid
• PubChem CID: 74385262
• Molecular Formula: C34H33NO5
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.24
• IUPAC Name: 6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid
• SMILES: O=C(O)CCC=CCC1COC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1c1ccccc1O
• InChI: InChI=1S/C34H33NO5/c36-31-18-11-10-17-30(31)33-26(12-4-1-9-19-32(37)38)24-39-34(40-33)25-20-22-29(23-21-25)35(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h1-8,10-11,13-18,20-23,26,33-34,36H,9,12,19,24H2,(H,37,38)
• InChIKey: RMNGRHYSSHTDEX-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid?

The IUPAC name of 6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid (CID 74385262) is 6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid.

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

The canonical SMILES for 6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CCC=CCC1COC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1c1ccccc1O.

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

The InChIKey is RMNGRHYSSHTDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5/c36-31-18-11-10-17-30(31)33-26(12-4-1-9-19-32(37)38)24-39-34(40-33)25-20-22-29(23-21-25)35(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h1-8,10-11,13-18,20-23,26,33-34,36H,9,12,19,24H2,(H,37,38).

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

6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 535.64 g/mol, XLogP of 8.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 74385262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).