2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid

C28H26O7 — CID 54556040

About 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid (PubChem CID 54556040) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
• PubChem CID: 54556040
• Molecular Formula: C28H26O7
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
• SMILES: COc1ccc(C(=O)C(Cc2ccc(OC(C)C)cc2)=C(C(=O)O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C28H26O7/c1-17(2)35-22-9-4-18(5-10-22)14-23(27(29)19-6-11-21(32-3)12-7-19)26(28(30)31)20-8-13-24-25(15-20)34-16-33-24/h4-13,15,17H,14,16H2,1-3H3,(H,30,31)
• InChIKey: ZNFXYPVTLUOBFS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid (CID 54556040) is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid is COc1ccc(C(=O)C(Cc2ccc(OC(C)C)cc2)=C(C(=O)O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid?

The InChIKey is ZNFXYPVTLUOBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O7/c1-17(2)35-22-9-4-18(5-10-22)14-23(27(29)19-6-11-21(32-3)12-7-19)26(28(30)31)20-8-13-24-25(15-20)34-16-33-24/h4-13,15,17H,14,16H2,1-3H3,(H,30,31).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid?

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid has a molecular weight of 474.51 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid is sourced from PubChem (CID 54556040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).