2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol

C28H29NO3S — CID 122644379

IUPAC2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
SMILES[2H]C([2H])CCN1CC([2H])(Sc2ccc(C3Oc4cc(O)ccc4C(C([2H])([2H])[2H])=C3c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C28H29NO3S/c1-3-14-29-16-24(17-29)33-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)32-28/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3/i1D2,2D3,24D
InChIKeyIQMADZCUMYYSJV-HNDNCPOHSA-N
MW465.65 g/mol
LogP6.35
Rot. Bonds8

About 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol

2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol (PubChem CID 122644379) has the molecular formula C28H29NO3S and a molecular weight of 465.65 g/mol. Its IUPAC name is 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
PubChem CID122644379
Molecular FormulaC28H29NO3S
Molecular Weight465.65 g/mol
Exact Mass465.22
IUPAC Name2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
SMILES[2H]C([2H])CCN1CC([2H])(Sc2ccc(C3Oc4cc(O)ccc4C(C([2H])([2H])[2H])=C3c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C28H29NO3S/c1-3-14-29-16-24(17-29)33-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)32-28/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3/i1D2,2D3,24D
InChIKeyIQMADZCUMYYSJV-HNDNCPOHSA-N
XLogP6.35
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
CID 122644360
2-[4-[dideuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
CID 122644364
(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane
CID 159375224
5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
CID 122644347
(2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
CID 122644402
(2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
CID 122644392
4-methyl-2-(4-methylphenyl)-3-phenyl-2H-chromen-7-ol
CID 176984968
3-(3,5-difluorophenyl)-4-methyl-2-(4-methylphenyl)-2H-chromen-7-ol
CID 155589063
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
CID 86764356
(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
CID 121423225
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
5,8-dideuterio-2-[3,5-dideuterio-4-[[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
CID 122644332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The IUPAC name of 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol (CID 122644379) is 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol.
What is the SMILES notation for 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The canonical SMILES for 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol is [2H]C([2H])CCN1CC([2H])(Sc2ccc(C3Oc4cc(O)ccc4C(C([2H])([2H])[2H])=C3c3ccc(O)cc3)cc2)C1.
What is the InChIKey of 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The InChIKey is IQMADZCUMYYSJV-HNDNCPOHSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-3-14-29-16-24(17-29)33-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)32-28/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3/i1D2,2D3,24D.
What are the key properties of 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol has a molecular weight of 465.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol is sourced from PubChem (CID 122644379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).