3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid

C33H30O8 — CID 54032441

About 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid

3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (PubChem CID 54032441) has the molecular formula C33H30O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
• PubChem CID: 54032441
• Molecular Formula: C33H30O8
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
• SMILES: COc1ccc(-c2ccccc2C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)c(OCc2ccccc2CO)c1
• InChI: InChI=1S/C33H30O8/c1-37-26-11-12-28(30(16-26)39-19-23-9-4-3-8-22(23)18-34)27-10-6-5-7-21(27)13-25(33(35)36)14-24-15-31-32(41-20-40-31)17-29(24)38-2/h3-13,15-17,34H,14,18-20H2,1-2H3,(H,35,36)
• InChIKey: LGNXBUPTVPQXEC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?

The IUPAC name of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (CID 54032441) is 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?

The canonical SMILES for 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is COc1ccc(-c2ccccc2C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)c(OCc2ccccc2CO)c1.

What is the InChIKey of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?

The InChIKey is LGNXBUPTVPQXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O8/c1-37-26-11-12-28(30(16-26)39-19-23-9-4-3-8-22(23)18-34)27-10-6-5-7-21(27)13-25(33(35)36)14-24-15-31-32(41-20-40-31)17-29(24)38-2/h3-13,15-17,34H,14,18-20H2,1-2H3,(H,35,36).

What are the key properties of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?

3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid has a molecular weight of 554.60 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 54032441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).