3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol

C27H42F2N2O3S — CID 142352406

IUPAC3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol
SMILESC=C.CCc1ccc(CNC)cc1.CNCC(CC=S)c1c(F)cc(OC(C)(C)O)cc1F.CO
InChIInChI=1S/C14H19F2NO2S.C10H15N.C2H4.CH4O/c1-14(2,18)19-10-6-11(15)13(12(16)7-10)9(4-5-20)8-17-3;1-3-9-4-6-10(7-5-9)8-11-2;2*1-2/h5-7,9,17-18H,4,8H2,1-3H3;4-7,11H,3,8H2,1-2H3;1-2H2;2H,1H3
InChIKeyLPFQDFZWIJCYCF-UHFFFAOYSA-N
MW512.71 g/mol
LogP5.14
Rot. Bonds10

About 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol

3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol (PubChem CID 142352406) has the molecular formula C27H42F2N2O3S and a molecular weight of 512.71 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol
PubChem CID142352406
Molecular FormulaC27H42F2N2O3S
Molecular Weight512.71 g/mol
Exact Mass512.29
IUPAC Name3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol
SMILESC=C.CCc1ccc(CNC)cc1.CNCC(CC=S)c1c(F)cc(OC(C)(C)O)cc1F.CO
InChIInChI=1S/C14H19F2NO2S.C10H15N.C2H4.CH4O/c1-14(2,18)19-10-6-11(15)13(12(16)7-10)9(4-5-20)8-17-3;1-3-9-4-6-10(7-5-9)8-11-2;2*1-2/h5-7,9,17-18H,4,8H2,1-3H3;4-7,11H,3,8H2,1-2H3;1-2H2;2H,1H3
InChIKeyLPFQDFZWIJCYCF-UHFFFAOYSA-N
XLogP5.14
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial
CID 142352413
1-[2-fluoro-4-(methylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 107686628
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
4-[2-fluoro-4-(methylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 107686703
2-(4-ethylphenoxy)-N-methylpropan-1-amine
CID 54798642
1-(4-fluoro-3-propan-2-ylphenyl)-N-methylmethanamine
CID 63887333
1-ethyl-3,5-bis[(2-methylpropan-2-yl)oxy]benzene
CID 174779911
N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669
3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538570
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-methylmethanamine
CID 70907082
1-[4-[2-(3,5-difluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62784164

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol?
The IUPAC name of 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol (CID 142352406) is 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol.
What is the SMILES notation for 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol?
The canonical SMILES for 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol is C=C.CCc1ccc(CNC)cc1.CNCC(CC=S)c1c(F)cc(OC(C)(C)O)cc1F.CO.
What is the InChIKey of 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol?
The InChIKey is LPFQDFZWIJCYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S.C10H15N.C2H4.CH4O/c1-14(2,18)19-10-6-11(15)13(12(16)7-10)9(4-5-20)8-17-3;1-3-9-4-6-10(7-5-9)8-11-2;2*1-2/h5-7,9,17-18H,4,8H2,1-3H3;4-7,11H,3,8H2,1-2H3;1-2H2;2H,1H3.
What are the key properties of 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol?
3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol has a molecular weight of 512.71 g/mol, XLogP of 5.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol is sourced from PubChem (CID 142352406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).