2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid

C32H30N2O9 — CID 70008693

About 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid

2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 70008693) has the molecular formula C32H30N2O9 and a molecular weight of 586.60 g/mol. Its IUPAC name is 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 70008693
• Molecular Formula: C32H30N2O9
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.20
• IUPAC Name: 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCn1cc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)O)c(-c2ccc(OC)c(OCc3ccccc3C(=O)O)c2)n1
• InChI: InChI=1S/C32H30N2O9/c1-4-34-16-23(12-22(31(35)36)11-21-14-28-29(43-18-42-28)15-26(21)40-3)30(33-34)19-9-10-25(39-2)27(13-19)41-17-20-7-5-6-8-24(20)32(37)38/h5-10,12-16H,4,11,17-18H2,1-3H3,(H,35,36)(H,37,38)/b22-12+
• InChIKey: LTVAJMVUVNYNDA-WSDLNYQXSA-N
• XLogP: 5.30
• TPSA: 138.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid (CID 70008693) is 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid is CCn1cc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)O)c(-c2ccc(OC)c(OCc3ccccc3C(=O)O)c2)n1.

What is the InChIKey of 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is LTVAJMVUVNYNDA-WSDLNYQXSA-N. The full InChI is InChI=1S/C32H30N2O9/c1-4-34-16-23(12-22(31(35)36)11-21-14-28-29(43-18-42-28)15-26(21)40-3)30(33-34)19-9-10-25(39-2)27(13-19)41-17-20-7-5-6-8-24(20)32(37)38/h5-10,12-16H,4,11,17-18H2,1-3H3,(H,35,36)(H,37,38)/b22-12+.

What are the key properties of 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid?

2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 586.60 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 70008693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).