2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol

C29H31NO3 — CID 122644360

IUPAC2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
SMILES[2H]C(c1ccc(C2Oc3cc(O)ccc3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc1)C1CN(CCC([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/i1D3,2D3,15D
InChIKeyMKWRINCSXMVUPV-MSDSXZSWSA-N
MW448.61 g/mol
LogP6.05
Rot. Bonds8

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

2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol (PubChem CID 122644360) has the molecular formula C29H31NO3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
PubChem CID122644360
Molecular FormulaC29H31NO3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
SMILES[2H]C(c1ccc(C2Oc3cc(O)ccc3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc1)C1CN(CCC([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/i1D3,2D3,15D
InChIKeyMKWRINCSXMVUPV-MSDSXZSWSA-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 ≤ 500448.61
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The IUPAC name of 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol (CID 122644360) is 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol.
What is the SMILES notation for 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The canonical SMILES for 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol is [2H]C(c1ccc(C2Oc3cc(O)ccc3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc1)C1CN(CCC([2H])([2H])[2H])C1.
What is the InChIKey of 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The InChIKey is MKWRINCSXMVUPV-MSDSXZSWSA-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/i1D3,2D3,15D.
What are the key properties of 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol has a molecular weight of 448.61 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 2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol is sourced from PubChem (CID 122644360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).