carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate

C33H39NO7 — CID 71598395

About carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate

carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate (PubChem CID 71598395) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate.

Molecular Properties

• Compound Name: carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate
• PubChem CID: 71598395
• Molecular Formula: C33H39NO7
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.27
• IUPAC Name: carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate
• SMILES: CC(C)Oc1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)OC(=O)O)c3)C(C)C)cc2)c1
• InChI: InChI=1S/C33H39NO7/c1-23(2)34(22-25-10-8-12-29(20-25)39-19-7-5-6-14-31(35)41-33(37)38)32(36)27-17-15-26(16-18-27)28-11-9-13-30(21-28)40-24(3)4/h8-13,15-18,20-21,23-24H,5-7,14,19,22H2,1-4H3,(H,37,38)
• InChIKey: AHBVFEVTRDTNDY-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate?

The IUPAC name of carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate (CID 71598395) is carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate.

What is the SMILES notation for carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate?

The canonical SMILES for carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate is CC(C)Oc1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)OC(=O)O)c3)C(C)C)cc2)c1.

What is the InChIKey of carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate?

The InChIKey is AHBVFEVTRDTNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO7/c1-23(2)34(22-25-10-8-12-29(20-25)39-19-7-5-6-14-31(35)41-33(37)38)32(36)27-17-15-26(16-18-27)28-11-9-13-30(21-28)40-24(3)4/h8-13,15-18,20-21,23-24H,5-7,14,19,22H2,1-4H3,(H,37,38).

What are the key properties of carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate?

carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate has a molecular weight of 561.68 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 71598395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).