2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid

C29H24N2O5 — CID 91018342

About 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 91018342) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 91018342
• Molecular Formula: C29H24N2O5
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.17
• IUPAC Name: 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: CCC=CC(=O)c1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1
• InChI: InChI=1S/C29H24N2O5/c1-2-3-8-26(32)22-11-10-21-17-23(13-12-20(21)16-22)36-28-14-9-19(18-30-28)15-27(33)31-25-7-5-4-6-24(25)29(34)35/h3-14,16-18H,2,15H2,1H3,(H,31,33)(H,34,35)
• InChIKey: DCUVJAZSNIKJAW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 91018342) is 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid is CCC=CC(=O)c1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1.

What is the InChIKey of 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is DCUVJAZSNIKJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-2-3-8-26(32)22-11-10-21-17-23(13-12-20(21)16-22)36-28-14-9-19(18-30-28)15-27(33)31-25-7-5-4-6-24(25)29(34)35/h3-14,16-18H,2,15H2,1H3,(H,31,33)(H,34,35).

What are the key properties of 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 91018342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).