2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C31H30N2O5 — CID 20602444

About 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602444) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602444
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: CC(C)=CCCCOc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1
• InChI: InChI=1S/C31H30N2O5/c1-21(2)7-5-6-16-37-25-13-11-24-19-26(14-12-23(24)18-25)38-30-15-10-22(20-32-30)17-29(34)33-28-9-4-3-8-27(28)31(35)36/h3-4,7-15,18-20H,5-6,16-17H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: LEXWJZKJKQGANZ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602444) is 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is CC(C)=CCCCOc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1.

What is the InChIKey of 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is LEXWJZKJKQGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-21(2)7-5-6-16-37-25-13-11-24-19-26(14-12-23(24)18-25)38-30-15-10-22(20-32-30)17-29(34)33-28-9-4-3-8-27(28)31(35)36/h3-4,7-15,18-20H,5-6,16-17H2,1-2H3,(H,33,34)(H,35,36).

What are the key properties of 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).