4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C34H40F2N2O8 — CID 90717792

About 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 90717792) has the molecular formula C34H40F2N2O8 and a molecular weight of 642.70 g/mol. Its IUPAC name is 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 90717792
• Molecular Formula: C34H40F2N2O8
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.28
• IUPAC Name: 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CC(O)C3c3ccc(OCCCOc4cc(F)ccc4F)cc3)cc21
• InChI: InChI=1S/C34H40F2N2O8/c1-42-14-2-12-37-13-17-45-30-11-4-23(18-28(30)37)22-46-32-21-38(34(40)41)20-29(39)33(32)24-5-8-26(9-6-24)43-15-3-16-44-31-19-25(35)7-10-27(31)36/h4-11,18-19,29,32-33,39H,2-3,12-17,20-22H2,1H3,(H,40,41)
• InChIKey: HVOYIKKBMBXPAA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 90717792) is 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CC(O)C3c3ccc(OCCCOc4cc(F)ccc4F)cc3)cc21.

What is the InChIKey of 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is HVOYIKKBMBXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N2O8/c1-42-14-2-12-37-13-17-45-30-11-4-23(18-28(30)37)22-46-32-21-38(34(40)41)20-29(39)33(32)24-5-8-26(9-6-24)43-15-3-16-44-31-19-25(35)7-10-27(31)36/h4-11,18-19,29,32-33,39H,2-3,12-17,20-22H2,1H3,(H,40,41).

What are the key properties of 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 642.70 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 90717792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).