3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid

C31H30O12 — CID 72799571

About 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid

3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 72799571) has the molecular formula C31H30O12 and a molecular weight of 594.57 g/mol. Its IUPAC name is 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
• PubChem CID: 72799571
• Molecular Formula: C31H30O12
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.17
• IUPAC Name: 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
• SMILES: COc1cc(C(OC(C)=O)C(Oc2ccc(C=CC(=O)O)cc2OC)Oc2ccc(C=CC(=O)O)cc2OC)ccc1O
• InChI: InChI=1S/C31H30O12/c1-18(32)41-30(21-9-10-22(33)25(17-21)38-2)31(42-23-11-5-19(7-13-28(34)35)15-26(23)39-3)43-24-12-6-20(8-14-29(36)37)16-27(24)40-4/h5-17,30-31,33H,1-4H3,(H,34,35)(H,36,37)
• InChIKey: YNKMOMZSBRSNHC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 167.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 72799571) is 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(C(OC(C)=O)C(Oc2ccc(C=CC(=O)O)cc2OC)Oc2ccc(C=CC(=O)O)cc2OC)ccc1O.

What is the InChIKey of 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?

The InChIKey is YNKMOMZSBRSNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O12/c1-18(32)41-30(21-9-10-22(33)25(17-21)38-2)31(42-23-11-5-19(7-13-28(34)35)15-26(23)39-3)43-24-12-6-20(8-14-29(36)37)16-27(24)40-4/h5-17,30-31,33H,1-4H3,(H,34,35)(H,36,37).

What are the key properties of 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?

3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 594.57 g/mol, XLogP of 4.70, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 72799571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).