(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one

C23H23BF2O6 — CID 156597810

IUPAC(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one
SMILES[2H]C([2H])([2H])Oc1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)OB(F)F)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C23H23BF2O6/c1-28-20-11-7-16(13-22(20)30-3)5-9-18(27)15-19(32-24(25)26)10-6-17-8-12-21(29-2)23(14-17)31-4/h5-15H,1-4H3/b9-5+,10-6+,19-15-/i1D3,2D3,3D3,4D3
InChIKeyUZTIGZPRNGJKDS-OOWDHBBMSA-N
MW456.31 g/mol
LogP4.84
Rot. Bonds15

About (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one (PubChem CID 156597810) has the molecular formula C23H23BF2O6 and a molecular weight of 456.31 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one
PubChem CID156597810
Molecular FormulaC23H23BF2O6
Molecular Weight456.31 g/mol
Exact Mass456.23
IUPAC Name(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one
SMILES[2H]C([2H])([2H])Oc1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)OB(F)F)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C23H23BF2O6/c1-28-20-11-7-16(13-22(20)30-3)5-9-18(27)15-19(32-24(25)26)10-6-17-8-12-21(29-2)23(14-17)31-4/h5-15H,1-4H3/b9-5+,10-6+,19-15-/i1D3,2D3,3D3,4D3
InChIKeyUZTIGZPRNGJKDS-OOWDHBBMSA-N
XLogP4.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 166611331
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one (CID 156597810) is (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one is [2H]C([2H])([2H])Oc1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)OB(F)F)cc1OC([2H])([2H])[2H].
What is the InChIKey of (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one?
The InChIKey is UZTIGZPRNGJKDS-OOWDHBBMSA-N. The full InChI is InChI=1S/C23H23BF2O6/c1-28-20-11-7-16(13-22(20)30-3)5-9-18(27)15-19(32-24(25)26)10-6-17-8-12-21(29-2)23(14-17)31-4/h5-15H,1-4H3/b9-5+,10-6+,19-15-/i1D3,2D3,3D3,4D3.
What are the key properties of (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one has a molecular weight of 456.31 g/mol, XLogP of 4.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 156597810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).