3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen

C30H32O7 — CID 159192916

About 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen

3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen (PubChem CID 159192916) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen
• PubChem CID: 159192916
• Molecular Formula: C30H32O7
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.21
• IUPAC Name: 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen
• SMILES: COc1cc(CCC(=O)O)c(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1OC.[H][H]
• InChI: InChI=1S/C30H30O7.H2/c1-18-4-5-19(13-28(31)30(10-11-30)21-7-8-24-27(15-21)37-17-36-24)12-22(18)23-16-26(35-3)25(34-2)14-20(23)6-9-29(32)33;/h4-5,7-8,12,14-16H,6,9-11,13,17H2,1-3H3,(H,32,33);1H
• InChIKey: KOHVJPCTHSQABU-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen?

The IUPAC name of 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen (CID 159192916) is 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen.

What is the SMILES notation for 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen?

The canonical SMILES for 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen is COc1cc(CCC(=O)O)c(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1OC.[H][H].

What is the InChIKey of 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen?

The InChIKey is KOHVJPCTHSQABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7.H2/c1-18-4-5-19(13-28(31)30(10-11-30)21-7-8-24-27(15-21)37-17-36-24)12-22(18)23-16-26(35-3)25(34-2)14-20(23)6-9-29(32)33;/h4-5,7-8,12,14-16H,6,9-11,13,17H2,1-3H3,(H,32,33);1H.

What are the key properties of 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen?

3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen has a molecular weight of 504.58 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-4,5-dimethoxyphenyl]propanoic acid;molecular hydrogen is sourced from PubChem (CID 159192916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).