1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol

C28H29F3N2O8 — CID 145115620

IUPAC1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol
SMILESCOc1ccnc(C(=O)NCC(=O)OC(C)Cc2ccc(F)cc2OCC(F)F)c1OC(C)=O.Oc1ccccc1
InChIInChI=1S/C22H23F3N2O7.C6H6O/c1-12(8-14-4-5-15(23)9-17(14)32-11-18(24)25)33-19(29)10-27-22(30)20-21(34-13(2)28)16(31-3)6-7-26-20;7-6-4-2-1-3-5-6/h4-7,9,12,18H,8,10-11H2,1-3H3,(H,27,30);1-5,7H
InChIKeyONDOTAIKSCQMQY-UHFFFAOYSA-N
MW578.54 g/mol
LogP4.09
Rot. Bonds11

About 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol

1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol (PubChem CID 145115620) has the molecular formula C28H29F3N2O8 and a molecular weight of 578.54 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol
PubChem CID145115620
Molecular FormulaC28H29F3N2O8
Molecular Weight578.54 g/mol
Exact Mass578.19
IUPAC Name1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol
SMILESCOc1ccnc(C(=O)NCC(=O)OC(C)Cc2ccc(F)cc2OCC(F)F)c1OC(C)=O.Oc1ccccc1
InChIInChI=1S/C22H23F3N2O7.C6H6O/c1-12(8-14-4-5-15(23)9-17(14)32-11-18(24)25)33-19(29)10-27-22(30)20-21(34-13(2)28)16(31-3)6-7-26-20;7-6-4-2-1-3-5-6/h4-7,9,12,18H,8,10-11H2,1-3H3,(H,27,30);1-5,7H
InChIKeyONDOTAIKSCQMQY-UHFFFAOYSA-N
XLogP4.09
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol
CID 145115678
1-(4-fluoro-2-propoxyphenyl)propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148772
1-(4-fluoro-2-phenoxyphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148765
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115749
[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 142299078
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298998
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
CID 145114250
[(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463752
1-(4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298942
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-cyclopentylpropan-2-yl propanoate;3-fluorophenol
CID 145114691
4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298987
[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
CID 145115262

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol (CID 145115620) is 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol is COc1ccnc(C(=O)NCC(=O)OC(C)Cc2ccc(F)cc2OCC(F)F)c1OC(C)=O.Oc1ccccc1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol?
The InChIKey is ONDOTAIKSCQMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O7.C6H6O/c1-12(8-14-4-5-15(23)9-17(14)32-11-18(24)25)33-19(29)10-27-22(30)20-21(34-13(2)28)16(31-3)6-7-26-20;7-6-4-2-1-3-5-6/h4-7,9,12,18H,8,10-11H2,1-3H3,(H,27,30);1-5,7H.
What are the key properties of 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol?
1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol has a molecular weight of 578.54 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol is sourced from PubChem (CID 145115620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).