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

C34H32N2O9 — CID 70008338

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

2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid (PubChem CID 70008338) has the molecular formula C34H32N2O9 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 70008338
• Molecular Formula: C34H32N2O9
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.21
• IUPAC Name: 2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1ccc(-c2c(C=C(Cc3cc4c(cc3OC)OCO4)C(=O)O)cnn2CC2CC2)c(OCc2ccccc2C(=O)O)c1
• InChI: InChI=1S/C34H32N2O9/c1-41-25-9-10-27(29(14-25)43-18-21-5-3-4-6-26(21)34(39)40)32-24(16-35-36(32)17-20-7-8-20)12-23(33(37)38)11-22-13-30-31(45-19-44-30)15-28(22)42-2/h3-6,9-10,12-16,20H,7-8,11,17-19H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: SYCFUPZGVXOJLX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 138.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	5.69
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-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid (CID 70008338) is 2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid is COc1ccc(-c2c(C=C(Cc3cc4c(cc3OC)OCO4)C(=O)O)cnn2CC2CC2)c(OCc2ccccc2C(=O)O)c1.

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

The InChIKey is SYCFUPZGVXOJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O9/c1-41-25-9-10-27(29(14-25)43-18-21-5-3-4-6-26(21)34(39)40)32-24(16-35-36(32)17-20-7-8-20)12-23(33(37)38)11-22-13-30-31(45-19-44-30)15-28(22)42-2/h3-6,9-10,12-16,20H,7-8,11,17-19H2,1-2H3,(H,37,38)(H,39,40).

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

2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 612.64 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 70008338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).