1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol

C28H31FN2O9 — CID 145115678

IUPAC1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol
SMILESCOc1cc(F)ccc1CC(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(C)=O.Oc1ccccc1
InChIInChI=1S/C22H25FN2O8.C6H6O/c1-13(9-15-5-6-16(23)10-18(15)30-4)33-19(27)11-25-22(28)20-21(32-12-31-14(2)26)17(29-3)7-8-24-20;7-6-4-2-1-3-5-6/h5-8,10,13H,9,11-12H2,1-4H3,(H,25,28);1-5,7H
InChIKeyCHGHIXDCRHUYRV-UHFFFAOYSA-N
MW558.56 g/mol
LogP3.43
Rot. Bonds11

About 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol

1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol (PubChem CID 145115678) has the molecular formula C28H31FN2O9 and a molecular weight of 558.56 g/mol. Its IUPAC name is 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol.

Molecular Properties

Compound Name1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol
PubChem CID145115678
Molecular FormulaC28H31FN2O9
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Name1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol
SMILESCOc1cc(F)ccc1CC(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(C)=O.Oc1ccccc1
InChIInChI=1S/C22H25FN2O8.C6H6O/c1-13(9-15-5-6-16(23)10-18(15)30-4)33-19(27)11-25-22(28)20-21(32-12-31-14(2)26)17(29-3)7-8-24-20;7-6-4-2-1-3-5-6/h5-8,10,13H,9,11-12H2,1-4H3,(H,25,28);1-5,7H
InChIKeyCHGHIXDCRHUYRV-UHFFFAOYSA-N
XLogP3.43
TPSA142.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol
CID 145115620
1-(4-fluoro-2-phenoxyphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148765
1-(4-fluoro-2-propoxyphenyl)propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148772
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate
CID 145115673
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115749
1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate
CID 145114382
[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)oxymethyl acetate;2,5-difluorophenol;4-methylpentan-2-yl propanoate
CID 145114555
ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 145115224
[(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462043
[(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199315

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol?
The IUPAC name of 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol (CID 145115678) is 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol.
What is the SMILES notation for 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol?
The canonical SMILES for 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol is COc1cc(F)ccc1CC(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(C)=O.Oc1ccccc1.
What is the InChIKey of 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol?
The InChIKey is CHGHIXDCRHUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O8.C6H6O/c1-13(9-15-5-6-16(23)10-18(15)30-4)33-19(27)11-25-22(28)20-21(32-12-31-14(2)26)17(29-3)7-8-24-20;7-6-4-2-1-3-5-6/h5-8,10,13H,9,11-12H2,1-4H3,(H,25,28);1-5,7H.
What are the key properties of 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol?
1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol has a molecular weight of 558.56 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol is sourced from PubChem (CID 145115678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).