2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C34H33N3O6 — CID 20602196

About 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602196) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602196
• Molecular Formula: C34H33N3O6
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.24
• IUPAC Name: 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: Cc1ccccc1C(=O)NC1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1
• InChI: InChI=1S/C34H33N3O6/c1-22-6-2-3-7-28(22)33(39)36-24-11-13-25(14-12-24)42-26-15-17-27(18-16-26)43-32-19-10-23(21-35-32)20-31(38)37-30-9-5-4-8-29(30)34(40)41/h2-10,15-19,21,24-25H,11-14,20H2,1H3,(H,36,39)(H,37,38)(H,40,41)
• InChIKey: JFTHGCAFBFROER-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602196) is 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is Cc1ccccc1C(=O)NC1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1.

What is the InChIKey of 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is JFTHGCAFBFROER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6/c1-22-6-2-3-7-28(22)33(39)36-24-11-13-25(14-12-24)42-26-15-17-27(18-16-26)43-32-19-10-23(21-35-32)20-31(38)37-30-9-5-4-8-29(30)34(40)41/h2-10,15-19,21,24-25H,11-14,20H2,1H3,(H,36,39)(H,37,38)(H,40,41).

What are the key properties of 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 579.65 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).