5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde

C33H31FO5 — CID 88980988

About 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde

5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde (PubChem CID 88980988) has the molecular formula C33H31FO5 and a molecular weight of 526.60 g/mol. Its IUPAC name is 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde
• PubChem CID: 88980988
• Molecular Formula: C33H31FO5
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.22
• IUPAC Name: 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde
• SMILES: Cc1cc(Cc2cc(C)c(O)c(Cc3ccc(F)c(C=O)c3)c2C)c(C)c(Cc2ccc(O)c(C=O)c2)c1O
• InChI: InChI=1S/C33H31FO5/c1-18-9-24(20(3)28(32(18)38)13-22-5-7-30(34)26(11-22)16-35)15-25-10-19(2)33(39)29(21(25)4)14-23-6-8-31(37)27(12-23)17-36/h5-12,16-17,37-39H,13-15H2,1-4H3
• InChIKey: BGSIPORDQSCUAP-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde?

The IUPAC name of 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde (CID 88980988) is 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde.

What is the SMILES notation for 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde?

The canonical SMILES for 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde is Cc1cc(Cc2cc(C)c(O)c(Cc3ccc(F)c(C=O)c3)c2C)c(C)c(Cc2ccc(O)c(C=O)c2)c1O.

What is the InChIKey of 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde?

The InChIKey is BGSIPORDQSCUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FO5/c1-18-9-24(20(3)28(32(18)38)13-22-5-7-30(34)26(11-22)16-35)15-25-10-19(2)33(39)29(21(25)4)14-23-6-8-31(37)27(12-23)17-36/h5-12,16-17,37-39H,13-15H2,1-4H3.

What are the key properties of 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde?

5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde has a molecular weight of 526.60 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-[(4-fluoro-3-formylphenyl)methyl]-4-hydroxy-2,5-dimethylphenyl]methyl]-2-hydroxy-3,6-dimethylphenyl]methyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 88980988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).