2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C35H38N2O5 — CID 20602399

About 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602399) has the molecular formula C35H38N2O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602399
• Molecular Formula: C35H38N2O5
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.28
• IUPAC Name: 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: CCC(C)(C)C1CCC(Oc2ccc3cc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cn4)ccc3c2)CC1
• InChI: InChI=1S/C35H38N2O5/c1-4-35(2,3)26-12-16-27(17-13-26)41-28-14-10-25-21-29(15-11-24(25)20-28)42-33-18-9-23(22-36-33)19-32(38)37-31-8-6-5-7-30(31)34(39)40/h5-11,14-15,18,20-22,26-27H,4,12-13,16-17,19H2,1-3H3,(H,37,38)(H,39,40)
• InChIKey: KQHZTUFWRUTGJM-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602399) is 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is CCC(C)(C)C1CCC(Oc2ccc3cc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cn4)ccc3c2)CC1.

What is the InChIKey of 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is KQHZTUFWRUTGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O5/c1-4-35(2,3)26-12-16-27(17-13-26)41-28-14-10-25-21-29(15-11-24(25)20-28)42-33-18-9-23(22-36-33)19-32(38)37-31-8-6-5-7-30(31)34(39)40/h5-11,14-15,18,20-22,26-27H,4,12-13,16-17,19H2,1-3H3,(H,37,38)(H,39,40).

What are the key properties of 2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[6-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 566.70 g/mol, XLogP of 8.28, 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-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).