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

C58H55F2NO8 — CID 87701667

IUPAC1-(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
SMILESCO[C@H]1O[C@H](COc2cccc(-c3ccc(C4C(CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)c2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C58H55F2NO8/c1-64-58-56(68-37-41-16-9-4-10-17-41)55(67-36-40-14-7-3-8-15-40)54(66-35-39-12-5-2-6-13-39)52(69-58)38-65-49-19-11-18-45(34-49)42-20-22-44(23-21-42)53-50(32-33-51(62)43-24-26-46(59)27-25-43)57(63)61(53)48-30-28-47(60)29-31-48/h2-31,34,50-56,58,62H,32-33,35-38H2,1H3/t50?,51-,52+,53?,54+,55-,56+,58-/m0/s1
InChIKeyHRSFJQBURLIWMK-YTAJBCPZSA-N
MW932.07 g/mol
LogP11.36
Rot. Bonds20

About 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

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 (PubChem CID 87701667) has the molecular formula C58H55F2NO8 and a molecular weight of 932.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID87701667
Molecular FormulaC58H55F2NO8
Molecular Weight932.07 g/mol
Exact Mass931.39
IUPAC Name1-(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
SMILESCO[C@H]1O[C@H](COc2cccc(-c3ccc(C4C(CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)c2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C58H55F2NO8/c1-64-58-56(68-37-41-16-9-4-10-17-41)55(67-36-40-14-7-3-8-15-40)54(66-35-39-12-5-2-6-13-39)52(69-58)38-65-49-19-11-18-45(34-49)42-20-22-44(23-21-42)53-50(32-33-51(62)43-24-26-46(59)27-25-43)57(63)61(53)48-30-28-47(60)29-31-48/h2-31,34,50-56,58,62H,32-33,35-38H2,1H3/t50?,51-,52+,53?,54+,55-,56+,58-/m0/s1
InChIKeyHRSFJQBURLIWMK-YTAJBCPZSA-N
XLogP11.36
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.07
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[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
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 122227822
[4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 11621833
3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid
CID 163644550
[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 11686317
[2-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methanesulfonate
CID 11571256
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
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]azetidin-2-one
CID 69127064
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 11983593
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1O[C@H](COc2cccc(-c3ccc(C4C(CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)c2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HRSFJQBURLIWMK-YTAJBCPZSA-N. The full InChI is InChI=1S/C58H55F2NO8/c1-64-58-56(68-37-41-16-9-4-10-17-41)55(67-36-40-14-7-3-8-15-40)54(66-35-39-12-5-2-6-13-39)52(69-58)38-65-49-19-11-18-45(34-49)42-20-22-44(23-21-42)53-50(32-33-51(62)43-24-26-46(59)27-25-43)57(63)61(53)48-30-28-47(60)29-31-48/h2-31,34,50-56,58,62H,32-33,35-38H2,1H3/t50?,51-,52+,53?,54+,55-,56+,58-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 932.07 g/mol, XLogP of 11.36, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87701667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).