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

C29H31NO3 — CID 122644332

IUPAC5,8-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
SMILES[2H]c1cc(C2Oc3c([2H])c(O)cc([2H])c3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc([2H])c1CC1CN(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C1
InChIInChI=1S/C29H31NO3/c1-3-14-30-17-21(18-30)15-20-4-6-23(7-5-20)29-28(22-8-10-24(31)11-9-22)19(2)26-13-12-25(32)16-27(26)33-29/h4-13,16,21,29,31-32H,3,14-15,17-18H2,1-2H3/i1D3,2D3,3D2,4D,5D,13D,14D2,16D
InChIKeyMKWRINCSXMVUPV-JYWKQRHNSA-N
MW455.66 g/mol
LogP6.05
Rot. Bonds8

About 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

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 (PubChem CID 122644332) has the molecular formula C29H31NO3 and a molecular weight of 455.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,8-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
PubChem CID122644332
Molecular FormulaC29H31NO3
Molecular Weight455.66 g/mol
Exact Mass455.32
IUPAC Name5,8-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
SMILES[2H]c1cc(C2Oc3c([2H])c(O)cc([2H])c3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc([2H])c1CC1CN(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C1
InChIInChI=1S/C29H31NO3/c1-3-14-30-17-21(18-30)15-20-4-6-23(7-5-20)29-28(22-8-10-24(31)11-9-22)19(2)26-13-12-25(32)16-27(26)33-29/h4-13,16,21,29,31-32H,3,14-15,17-18H2,1-2H3/i1D3,2D3,3D2,4D,5D,13D,14D2,16D
InChIKeyMKWRINCSXMVUPV-JYWKQRHNSA-N
XLogP6.05
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(C2Oc3c([2H])c(O)cc([2H])c3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc([2H])c1CC1CN(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C1.
What is the InChIKey of 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?
The InChIKey is MKWRINCSXMVUPV-JYWKQRHNSA-N. The full InChI is InChI=1S/C29H31NO3/c1-3-14-30-17-21(18-30)15-20-4-6-23(7-5-20)29-28(22-8-10-24(31)11-9-22)19(2)26-13-12-25(32)16-27(26)33-29/h4-13,16,21,29,31-32H,3,14-15,17-18H2,1-2H3/i1D3,2D3,3D2,4D,5D,13D,14D2,16D.
What are the key properties of 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?
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 has a molecular weight of 455.66 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122644332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).