4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate

C94H80Cl2F12N4O12 — CID 162216939

IUPAC4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1.Fc1ccc(C2(c3ccnc(Cl)c3)CCCO2)c(F)c1.Fc1cccc(F)c1.O=C(CCCCl)c1ccc(F)cc1F.O=C(CO)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1.O=c1cc(C2(c3ccc(F)cc3F)CCCO2)cc[nH]1
InChIInChI=1S/2C24H21F2NO4.C15H12ClF2NO.C15H13F2NO2.C10H9ClF2O.C6H4F2/c1-30-23(29)17-5-3-16(4-6-17)15-27-11-9-18(13-22(27)28)24(10-2-12-31-24)20-8-7-19(25)14-21(20)26;25-19-6-7-20(21(26)13-19)24(9-1-11-31-24)18-8-10-27(23(30)12-18)14-16-2-4-17(5-3-16)22(29)15-28;16-14-8-10(4-6-19-14)15(5-1-7-20-15)12-3-2-11(17)9-13(12)18;16-11-2-3-12(13(17)9-11)15(5-1-7-20-15)10-4-6-18-14(19)8-10;11-5-1-2-10(14)8-4-3-7(12)6-9(8)13;7-5-2-1-3-6(8)4-5/h3-9,11,13-14H,2,10,12,15H2,1H3;2-8,10,12-13,28H,1,9,11,14-15H2;2-4,6,8-9H,1,5,7H2;2-4,6,8-9H,1,5,7H2,(H,18,19);3-4,6H,1-2,5H2;1-4H
InChIKeyZTPDPSHSBOIJPJ-UHFFFAOYSA-N
MW1756.57 g/mol
LogP19.32
Rot. Bonds19

About 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate

4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate (PubChem CID 162216939) has the molecular formula C94H80Cl2F12N4O12 and a molecular weight of 1756.57 g/mol. Its IUPAC name is 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Name4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
PubChem CID162216939
Molecular FormulaC94H80Cl2F12N4O12
Molecular Weight1756.57 g/mol
Exact Mass1754.50
IUPAC Name4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1.Fc1ccc(C2(c3ccnc(Cl)c3)CCCO2)c(F)c1.Fc1cccc(F)c1.O=C(CCCCl)c1ccc(F)cc1F.O=C(CO)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1.O=c1cc(C2(c3ccc(F)cc3F)CCCO2)cc[nH]1
InChIInChI=1S/2C24H21F2NO4.C15H12ClF2NO.C15H13F2NO2.C10H9ClF2O.C6H4F2/c1-30-23(29)17-5-3-16(4-6-17)15-27-11-9-18(13-22(27)28)24(10-2-12-31-24)20-8-7-19(25)14-21(20)26;25-19-6-7-20(21(26)13-19)24(9-1-11-31-24)18-8-10-27(23(30)12-18)14-16-2-4-17(5-3-16)22(29)15-28;16-14-8-10(4-6-19-14)15(5-1-7-20-15)12-3-2-11(17)9-13(12)18;16-11-2-3-12(13(17)9-11)15(5-1-7-20-15)10-4-6-18-14(19)8-10;11-5-1-2-10(14)8-4-3-7(12)6-9(8)13;7-5-2-1-3-6(8)4-5/h3-9,11,13-14H,2,10,12,15H2,1H3;2-8,10,12-13,28H,1,9,11,14-15H2;2-4,6,8-9H,1,5,7H2;2-4,6,8-9H,1,5,7H2,(H,18,19);3-4,6H,1-2,5H2;1-4H
InChIKeyZTPDPSHSBOIJPJ-UHFFFAOYSA-N
XLogP19.32
TPSA207.34 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.57
LogP ≤ 519.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
The IUPAC name of 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate (CID 162216939) is 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate.
What is the SMILES notation for 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
The canonical SMILES for 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1.Fc1ccc(C2(c3ccnc(Cl)c3)CCCO2)c(F)c1.Fc1cccc(F)c1.O=C(CCCCl)c1ccc(F)cc1F.O=C(CO)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1.O=c1cc(C2(c3ccc(F)cc3F)CCCO2)cc[nH]1.
What is the InChIKey of 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
The InChIKey is ZTPDPSHSBOIJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21F2NO4.C15H12ClF2NO.C15H13F2NO2.C10H9ClF2O.C6H4F2/c1-30-23(29)17-5-3-16(4-6-17)15-27-11-9-18(13-22(27)28)24(10-2-12-31-24)20-8-7-19(25)14-21(20)26;25-19-6-7-20(21(26)13-19)24(9-1-11-31-24)18-8-10-27(23(30)12-18)14-16-2-4-17(5-3-16)22(29)15-28;16-14-8-10(4-6-19-14)15(5-1-7-20-15)12-3-2-11(17)9-13(12)18;16-11-2-3-12(13(17)9-11)15(5-1-7-20-15)10-4-6-18-14(19)8-10;11-5-1-2-10(14)8-4-3-7(12)6-9(8)13;7-5-2-1-3-6(8)4-5/h3-9,11,13-14H,2,10,12,15H2,1H3;2-8,10,12-13,28H,1,9,11,14-15H2;2-4,6,8-9H,1,5,7H2;2-4,6,8-9H,1,5,7H2,(H,18,19);3-4,6H,1-2,5H2;1-4H.
What are the key properties of 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate has a molecular weight of 1756.57 g/mol, XLogP of 19.32, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,4-difluorophenyl)butan-1-one;2-chloro-4-[2-(2,4-difluorophenyl)oxolan-2-yl]pyridine;1,3-difluorobenzene;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(2,4-difluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate is sourced from PubChem (CID 162216939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).