3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid

C30H35NO7 — CID 69389326

About 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid

3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid (PubChem CID 69389326) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid
• PubChem CID: 69389326
• Molecular Formula: C30H35NO7
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid
• SMILES: CC1(C)OCc2cc([C@H](O)CNCCc3ccc(OCCOCc4cccc(C(=O)O)c4)cc3)ccc2O1
• InChI: InChI=1S/C30H35NO7/c1-30(2)37-20-25-17-23(8-11-28(25)38-30)27(32)18-31-13-12-21-6-9-26(10-7-21)36-15-14-35-19-22-4-3-5-24(16-22)29(33)34/h3-11,16-17,27,31-32H,12-15,18-20H2,1-2H3,(H,33,34)/t27-/m1/s1
• InChIKey: ZNGCWDUZWADCTH-HHHXNRCGSA-N
• XLogP: 4.49
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid?

The IUPAC name of 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid (CID 69389326) is 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid.

What is the SMILES notation for 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid?

The canonical SMILES for 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid is CC1(C)OCc2cc([C@H](O)CNCCc3ccc(OCCOCc4cccc(C(=O)O)c4)cc3)ccc2O1.

What is the InChIKey of 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid?

The InChIKey is ZNGCWDUZWADCTH-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35NO7/c1-30(2)37-20-25-17-23(8-11-28(25)38-30)27(32)18-31-13-12-21-6-9-26(10-7-21)36-15-14-35-19-22-4-3-5-24(16-22)29(33)34/h3-11,16-17,27,31-32H,12-15,18-20H2,1-2H3,(H,33,34)/t27-/m1/s1.

What are the key properties of 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid?

3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid has a molecular weight of 521.61 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid is sourced from PubChem (CID 69389326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).