2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen

C24H21NO5 — CID 158089108

About 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen

2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen (PubChem CID 158089108) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
• PubChem CID: 158089108
• Molecular Formula: C24H21NO5
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.14
• IUPAC Name: 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
• SMILES: O=C(O)c1ccccc1-c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.[H][H]
• InChI: InChI=1S/C24H19NO5.H2/c26-22(24(9-10-24)16-6-8-20-21(11-16)30-14-29-20)12-17-7-5-15(13-25-17)18-3-1-2-4-19(18)23(27)28;/h1-8,11,13H,9-10,12,14H2,(H,27,28);1H
• InChIKey: FNWLQJJDKXAQCZ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen?

The IUPAC name of 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen (CID 158089108) is 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen.

What is the SMILES notation for 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen?

The canonical SMILES for 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen is O=C(O)c1ccccc1-c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.[H][H].

What is the InChIKey of 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen?

The InChIKey is FNWLQJJDKXAQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5.H2/c26-22(24(9-10-24)16-6-8-20-21(11-16)30-14-29-20)12-17-7-5-15(13-25-17)18-3-1-2-4-19(18)23(27)28;/h1-8,11,13H,9-10,12,14H2,(H,27,28);1H.

What are the key properties of 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen?

2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen has a molecular weight of 403.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen is sourced from PubChem (CID 158089108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).