methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate

C54H54FNO8 — CID 23572770

IUPACmethyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
SMILESCOC(=O)CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C54H54FNO8/c1-59-49(57)31-30-46-50(56(54(46)58)45-28-26-44(55)27-29-45)43-24-22-38(23-25-43)32-47-51(61-34-40-16-8-3-9-17-40)53(63-36-42-20-12-5-13-21-42)52(62-35-41-18-10-4-11-19-41)48(64-47)37-60-33-39-14-6-2-7-15-39/h2-29,46-48,50-53H,30-37H2,1H3
InChIKeyMYDPCLIVFDSRJY-UHFFFAOYSA-N
MW864.02 g/mol
LogP9.77
Rot. Bonds20

About methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate

methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate (PubChem CID 23572770) has the molecular formula C54H54FNO8 and a molecular weight of 864.02 g/mol. Its IUPAC name is methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
PubChem CID23572770
Molecular FormulaC54H54FNO8
Molecular Weight864.02 g/mol
Exact Mass863.38
IUPAC Namemethyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
SMILESCOC(=O)CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C54H54FNO8/c1-59-49(57)31-30-46-50(56(54(46)58)45-28-26-44(55)27-29-45)43-24-22-38(23-25-43)32-47-51(61-34-40-16-8-3-9-17-40)53(63-36-42-20-12-5-13-21-42)52(62-35-41-18-10-4-11-19-41)48(64-47)37-60-33-39-14-6-2-7-15-39/h2-29,46-48,50-53H,30-37H2,1H3
InChIKeyMYDPCLIVFDSRJY-UHFFFAOYSA-N
XLogP9.77
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.02
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate with MolForge

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Related Compounds

3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572729
ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 91575813
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 140514824
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phenyl]phenyl]azetidin-2-one
CID 87701667
methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate
CID 89208689
[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanol;(4S)-4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 158087780
[(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
CID 143377497
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572679
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 69352585
methyl 5-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]furan-2-carboxylate
CID 10897647

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate (CID 23572770) is methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate is COC(=O)CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate?
The InChIKey is MYDPCLIVFDSRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54FNO8/c1-59-49(57)31-30-46-50(56(54(46)58)45-28-26-44(55)27-29-45)43-24-22-38(23-25-43)32-47-51(61-34-40-16-8-3-9-17-40)53(63-36-42-20-12-5-13-21-42)52(62-35-41-18-10-4-11-19-41)48(64-47)37-60-33-39-14-6-2-7-15-39/h2-29,46-48,50-53H,30-37H2,1H3.
What are the key properties of methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate?
methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate has a molecular weight of 864.02 g/mol, XLogP of 9.77, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate is sourced from PubChem (CID 23572770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).