4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C34H40N2O9 — CID 91136766

About 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 91136766) has the molecular formula C34H40N2O9 and a molecular weight of 620.70 g/mol. Its IUPAC name is 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 91136766
• Molecular Formula: C34H40N2O9
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.27
• IUPAC Name: 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1C(=O)COc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCOc4cccc(OC)c4)cc3)cc21
• InChI: InChI=1S/C34H40N2O9/c1-40-16-4-14-36-30-19-24(7-12-31(30)45-23-33(36)37)22-44-32-21-35(34(38)39)15-13-29(32)25-8-10-26(11-9-25)42-17-18-43-28-6-3-5-27(20-28)41-2/h3,5-12,19-20,29,32H,4,13-18,21-23H2,1-2H3,(H,38,39)
• InChIKey: IGNFPOAEASWXRI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 91136766) is 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCOc4cccc(OC)c4)cc3)cc21.

What is the InChIKey of 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is IGNFPOAEASWXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O9/c1-40-16-4-14-36-30-19-24(7-12-31(30)45-23-33(36)37)22-44-32-21-35(34(38)39)15-13-29(32)25-8-10-26(11-9-25)42-17-18-43-28-6-3-5-27(20-28)41-2/h3,5-12,19-20,29,32H,4,13-18,21-23H2,1-2H3,(H,38,39).

What are the key properties of 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 620.70 g/mol, XLogP of 4.97, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 91136766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).