benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C41H44F2N2O8 — CID 68501162

IUPACbenzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCOCc4cc(F)ccc4F)cc3)cc21
InChIInChI=1S/C41H44F2N2O8/c1-48-19-5-17-45-37-22-30(8-15-38(37)52-28-40(45)46)26-51-39-24-44(41(47)53-25-29-6-3-2-4-7-29)18-16-35(39)31-9-12-34(13-10-31)50-21-20-49-27-32-23-33(42)11-14-36(32)43/h2-4,6-15,22-23,35,39H,5,16-21,24-28H2,1H3
InChIKeyZLQSMZBCDSNVDZ-UHFFFAOYSA-N
MW730.80 g/mol
LogP7.03
Rot. Bonds16

About benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68501162) has the molecular formula C41H44F2N2O8 and a molecular weight of 730.80 g/mol. Its IUPAC name is benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
PubChem CID68501162
Molecular FormulaC41H44F2N2O8
Molecular Weight730.80 g/mol
Exact Mass730.31
IUPAC Namebenzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCOCc4cc(F)ccc4F)cc3)cc21
InChIInChI=1S/C41H44F2N2O8/c1-48-19-5-17-45-37-22-30(8-15-38(37)52-28-40(45)46)26-51-39-24-44(41(47)53-25-29-6-3-2-4-7-29)18-16-35(39)31-9-12-34(13-10-31)50-21-20-49-27-32-23-33(42)11-14-36(32)43/h2-4,6-15,22-23,35,39H,5,16-21,24-28H2,1H3
InChIKeyZLQSMZBCDSNVDZ-UHFFFAOYSA-N
XLogP7.03
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.80
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68501162) is benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCOCc4cc(F)ccc4F)cc3)cc21.
What is the InChIKey of benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is ZLQSMZBCDSNVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N2O8/c1-48-19-5-17-45-37-22-30(8-15-38(37)52-28-40(45)46)26-51-39-24-44(41(47)53-25-29-6-3-2-4-7-29)18-16-35(39)31-9-12-34(13-10-31)50-21-20-49-27-32-23-33(42)11-14-36(32)43/h2-4,6-15,22-23,35,39H,5,16-21,24-28H2,1H3.
What are the key properties of benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 730.80 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-[(2,5-difluorophenyl)methoxy]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68501162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).