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

C34H38F2N2O8 — CID 68634679

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

4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68634679) has the molecular formula C34H38F2N2O8 and a molecular weight of 640.68 g/mol. Its IUPAC name is 4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 68634679
• Molecular Formula: C34H38F2N2O8
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.26
• IUPAC Name: 4-[4-[3-(2,6-difluorophenoxy)propoxy]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(OCCCOc4c(F)cccc4F)cc3)cc21
• InChI: InChI=1S/C34H38F2N2O8/c1-42-16-3-14-38-29-19-23(7-12-30(29)46-22-32(38)39)21-45-31-20-37(34(40)41)15-13-26(31)24-8-10-25(11-9-24)43-17-4-18-44-33-27(35)5-2-6-28(33)36/h2,5-12,19,26,31H,3-4,13-18,20-22H2,1H3,(H,40,41)
• InChIKey: IFTQCMDXVSUNGR-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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 4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 68634679) is 4-[4-[3-(2,6-difluorophenoxy)propoxy]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-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[3-(2,6-difluorophenoxy)propoxy]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(OCCCOc4c(F)cccc4F)cc3)cc21.

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

The InChIKey is IFTQCMDXVSUNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N2O8/c1-42-16-3-14-38-29-19-23(7-12-30(29)46-22-32(38)39)21-45-31-20-37(34(40)41)15-13-26(31)24-8-10-25(11-9-24)43-17-4-18-44-33-27(35)5-2-6-28(33)36/h2,5-12,19,26,31H,3-4,13-18,20-22H2,1H3,(H,40,41).

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

4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 640.68 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68634679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).