2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid

C26H26O11 — CID 78155088

About 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid

2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 78155088) has the molecular formula C26H26O11 and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid
• PubChem CID: 78155088
• Molecular Formula: C26H26O11
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid
• SMILES: COc1ccc(C=CC(=O)OCC(O)COC(=O)C=Cc2ccc(C(=O)O)c(OC(C)=O)c2)cc1OC
• InChI: InChI=1S/C26H26O11/c1-16(27)37-22-12-17(4-8-20(22)26(31)32)6-10-24(29)35-14-19(28)15-36-25(30)11-7-18-5-9-21(33-2)23(13-18)34-3/h4-13,19,28H,14-15H2,1-3H3,(H,31,32)
• InChIKey: PDMWOMPKCBMQAH-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid?

The IUPAC name of 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid (CID 78155088) is 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid.

What is the SMILES notation for 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid?

The canonical SMILES for 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid is COc1ccc(C=CC(=O)OCC(O)COC(=O)C=Cc2ccc(C(=O)O)c(OC(C)=O)c2)cc1OC.

What is the InChIKey of 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid?

The InChIKey is PDMWOMPKCBMQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O11/c1-16(27)37-22-12-17(4-8-20(22)26(31)32)6-10-24(29)35-14-19(28)15-36-25(30)11-7-18-5-9-21(33-2)23(13-18)34-3/h4-13,19,28H,14-15H2,1-3H3,(H,31,32).

What are the key properties of 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid?

2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 514.48 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 78155088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).