ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate

C32H41F2N2O4Sb — CID 176971720

IUPACethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate
SMILESCC.CCOC(=O)/C(=C/c1c(-c2cc(N[Sb](C)CC)ccc2Oc2ccc(F)cc2F)cn(C)c(=O)c1C)C(C)C
InChIInChI=1S/C27H27F2N2O4.C2H6.C2H5.CH3.Sb/c1-6-34-27(33)19(15(2)3)13-20-16(4)26(32)31(5)14-22(20)21-12-18(30)8-10-24(21)35-25-9-7-17(28)11-23(25)29;2*1-2;;/h7-15,30H,6H2,1-5H3;1-2H3;1H2,2H3;1H3;/q-1;;;;+1/b19-13+;;;;
InChIKeyCRMYSIVQLFWUKI-DINQAQKLSA-N
MW677.45 g/mol
LogP8.11
Rot. Bonds10

About ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate

ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate (PubChem CID 176971720) has the molecular formula C32H41F2N2O4Sb and a molecular weight of 677.45 g/mol. Its IUPAC name is ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate.

Molecular Properties

Compound Nameethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate
PubChem CID176971720
Molecular FormulaC32H41F2N2O4Sb
Molecular Weight677.45 g/mol
Exact Mass676.21
IUPAC Nameethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate
SMILESCC.CCOC(=O)/C(=C/c1c(-c2cc(N[Sb](C)CC)ccc2Oc2ccc(F)cc2F)cn(C)c(=O)c1C)C(C)C
InChIInChI=1S/C27H27F2N2O4.C2H6.C2H5.CH3.Sb/c1-6-34-27(33)19(15(2)3)13-20-16(4)26(32)31(5)14-22(20)21-12-18(30)8-10-24(21)35-25-9-7-17(28)11-23(25)29;2*1-2;;/h7-15,30H,6H2,1-5H3;1-2H3;1H2,2H3;1H3;/q-1;;;;+1/b19-13+;;;;
InChIKeyCRMYSIVQLFWUKI-DINQAQKLSA-N
XLogP8.11
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.45
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
CID 134512231
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 118116640
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 137277717
5-[2-(2,4-difluorophenoxy)-5-methylphenyl]-3-[ethyl(methyl)amino]-1,4-dimethylpyridin-2-one
CID 142346200
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-4-phenylbutanamide
CID 118116968

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate?
The IUPAC name of ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate (CID 176971720) is ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate.
What is the SMILES notation for ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate?
The canonical SMILES for ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate is CC.CCOC(=O)/C(=C/c1c(-c2cc(N[Sb](C)CC)ccc2Oc2ccc(F)cc2F)cn(C)c(=O)c1C)C(C)C.
What is the InChIKey of ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate?
The InChIKey is CRMYSIVQLFWUKI-DINQAQKLSA-N. The full InChI is InChI=1S/C27H27F2N2O4.C2H6.C2H5.CH3.Sb/c1-6-34-27(33)19(15(2)3)13-20-16(4)26(32)31(5)14-22(20)21-12-18(30)8-10-24(21)35-25-9-7-17(28)11-23(25)29;2*1-2;;/h7-15,30H,6H2,1-5H3;1-2H3;1H2,2H3;1H3;/q-1;;;;+1/b19-13+;;;;.
What are the key properties of ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate?
ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate has a molecular weight of 677.45 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate is sourced from PubChem (CID 176971720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).