2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C32H32N2O5 — CID 20602380

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

2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602380) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602380
• Molecular Formula: C32H32N2O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc3cc(OCCC4CCCCC4)ccc3c2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C32H32N2O5/c35-30(34-29-9-5-4-8-28(29)32(36)37)18-23-10-15-31(33-21-23)39-27-14-12-24-19-26(13-11-25(24)20-27)38-17-16-22-6-2-1-3-7-22/h4-5,8-15,19-22H,1-3,6-7,16-18H2,(H,34,35)(H,36,37)
• InChIKey: ZJBWQLRLPZKTQB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602380) is 2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc3cc(OCCC4CCCCC4)ccc3c2)nc1)Nc1ccccc1C(=O)O.

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

The InChIKey is ZJBWQLRLPZKTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5/c35-30(34-29-9-5-4-8-28(29)32(36)37)18-23-10-15-31(33-21-23)39-27-14-12-24-19-26(13-11-25(24)20-27)38-17-16-22-6-2-1-3-7-22/h4-5,8-15,19-22H,1-3,6-7,16-18H2,(H,34,35)(H,36,37).

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

2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 524.62 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).