2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane

C29H36N2O8 — CID 142339401

About 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane

2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane (PubChem CID 142339401) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane.

Molecular Properties

• Compound Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane
• PubChem CID: 142339401
• Molecular Formula: C29H36N2O8
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1OC.CC
• InChI: InChI=1S/C27H30N2O8.C2H6/c1-6-17-11-20(25(31)32)19(12-22(17)35-5)18-9-10-21(24(30)28-13-16-7-8-16)29-23(18)27(34)37-15(4)36-26(33)14(2)3;1-2/h6,9-12,14-16H,1,7-8,13H2,2-5H3,(H,28,30)(H,31,32);1-2H3
• InChIKey: DAXXEOVRDUAEHU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane?

The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane (CID 142339401) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane.

What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane?

The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1OC.CC.

What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane?

The InChIKey is DAXXEOVRDUAEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8.C2H6/c1-6-17-11-20(25(31)32)19(12-22(17)35-5)18-9-10-21(24(30)28-13-16-7-8-16)29-23(18)27(34)37-15(4)36-26(33)14(2)3;1-2/h6,9-12,14-16H,1,7-8,13H2,2-5H3,(H,28,30)(H,31,32);1-2H3.

What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane?

2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane has a molecular weight of 540.61 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane is sourced from PubChem (CID 142339401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).