5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen

C26H27NO7 — CID 161430344

About 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen

5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen (PubChem CID 161430344) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
• PubChem CID: 161430344
• Molecular Formula: C26H27NO7
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.18
• IUPAC Name: 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cc(C(=O)O)cc(C(=O)O)c1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H21NO7.3H2/c1-14-2-4-19(12-20(14)15-8-16(23(28)29)10-17(9-15)24(30)31)27-25(32)26(6-7-26)18-3-5-21-22(11-18)34-13-33-21;;;/h2-5,8-12H,6-7,13H2,1H3,(H,27,32)(H,28,29)(H,30,31);3*1H
• InChIKey: VXXRYXLNPUPACP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen?

The IUPAC name of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen (CID 161430344) is 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen.

What is the SMILES notation for 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen?

The canonical SMILES for 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cc(C(=O)O)cc(C(=O)O)c1.[H][H].[H][H].[H][H].

What is the InChIKey of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen?

The InChIKey is VXXRYXLNPUPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7.3H2/c1-14-2-4-19(12-20(14)15-8-16(23(28)29)10-17(9-15)24(30)31)27-25(32)26(6-7-26)18-3-5-21-22(11-18)34-13-33-21;;;/h2-5,8-12H,6-7,13H2,1H3,(H,27,32)(H,28,29)(H,30,31);3*1H.

What are the key properties of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen?

5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen has a molecular weight of 465.50 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen is sourced from PubChem (CID 161430344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).