(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid

C29H28O10 — CID 10840068

About (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid

(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid (PubChem CID 10840068) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
• PubChem CID: 10840068
• Molecular Formula: C29H28O10
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.17
• IUPAC Name: (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
• SMILES: COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)O)c2cc(OC)c3c(c2)OCO3)cc1
• InChI: InChI=1S/C29H28O10/c1-33-19-8-6-17(7-9-19)26(30)20(10-16-11-21(34-2)27(37-5)22(12-16)35-3)25(29(31)32)18-13-23(36-4)28-24(14-18)38-15-39-28/h6-9,11-14H,10,15H2,1-5H3,(H,31,32)/b25-20-
• InChIKey: BTEOYYDFLYMVQF-QQTULTPQSA-N
• XLogP: 4.42
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?

The IUPAC name of (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid (CID 10840068) is (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid.

What is the SMILES notation for (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?

The canonical SMILES for (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid is COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)O)c2cc(OC)c3c(c2)OCO3)cc1.

What is the InChIKey of (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?

The InChIKey is BTEOYYDFLYMVQF-QQTULTPQSA-N. The full InChI is InChI=1S/C29H28O10/c1-33-19-8-6-17(7-9-19)26(30)20(10-16-11-21(34-2)27(37-5)22(12-16)35-3)25(29(31)32)18-13-23(36-4)28-24(14-18)38-15-39-28/h6-9,11-14H,10,15H2,1-5H3,(H,31,32)/b25-20-.

What are the key properties of (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?

(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid has a molecular weight of 536.53 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid is sourced from PubChem (CID 10840068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).