2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid

C31H30O9 — CID 146446784

About 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid

2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid (PubChem CID 146446784) has the molecular formula C31H30O9 and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
• PubChem CID: 146446784
• Molecular Formula: C31H30O9
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OCc3ccc4c(c3)OCO4)c(OC)c1)C(C)=C2CC(=O)O
• InChI: InChI=1S/C31H30O9/c1-17-20(22-12-25(34-2)26(35-3)13-23(22)21(17)14-30(32)33)8-19-10-28(36-4)31(29(11-19)37-5)38-15-18-6-7-24-27(9-18)40-16-39-24/h6-13H,14-16H2,1-5H3,(H,32,33)/b20-8-
• InChIKey: LWTRYQYNEPPPDM-ZBKNUEDVSA-N
• XLogP: 5.83
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?

The IUPAC name of 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid (CID 146446784) is 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid.

What is the SMILES notation for 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?

The canonical SMILES for 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid is COc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OCc3ccc4c(c3)OCO4)c(OC)c1)C(C)=C2CC(=O)O.

What is the InChIKey of 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?

The InChIKey is LWTRYQYNEPPPDM-ZBKNUEDVSA-N. The full InChI is InChI=1S/C31H30O9/c1-17-20(22-12-25(34-2)26(35-3)13-23(22)21(17)14-30(32)33)8-19-10-28(36-4)31(29(11-19)37-5)38-15-18-6-7-24-27(9-18)40-16-39-24/h6-13H,14-16H2,1-5H3,(H,32,33)/b20-8-.

What are the key properties of 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?

2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid has a molecular weight of 546.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 146446784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).