1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene

C20H22O2 — CID 10709219

IUPAC1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene
SMILES[2H]C([2H])(/C=C/c1ccccc1OC)C([2H])([2H])/C=C/c1ccccc1OC
InChIInChI=1S/C20H22O2/c1-21-19-15-9-7-13-17(19)11-5-3-4-6-12-18-14-8-10-16-20(18)22-2/h5-16H,3-4H2,1-2H3/b11-5+,12-6+/i3D2,4D2
InChIKeyOPNTVWJIPLWLKL-ZTTRUYOPSA-N
MW298.42 g/mol
LogP5.21
Rot. Bonds7

About 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene

1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene (PubChem CID 10709219) has the molecular formula C20H22O2 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene
PubChem CID10709219
Molecular FormulaC20H22O2
Molecular Weight298.42 g/mol
Exact Mass298.19
IUPAC Name1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene
SMILES[2H]C([2H])(/C=C/c1ccccc1OC)C([2H])([2H])/C=C/c1ccccc1OC
InChIInChI=1S/C20H22O2/c1-21-19-15-9-7-13-17(19)11-5-3-4-6-12-18-14-8-10-16-20(18)22-2/h5-16H,3-4H2,1-2H3/b11-5+,12-6+/i3D2,4D2
InChIKeyOPNTVWJIPLWLKL-ZTTRUYOPSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene?
The IUPAC name of 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene (CID 10709219) is 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene.
What is the SMILES notation for 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene?
The canonical SMILES for 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene is [2H]C([2H])(/C=C/c1ccccc1OC)C([2H])([2H])/C=C/c1ccccc1OC.
What is the InChIKey of 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene?
The InChIKey is OPNTVWJIPLWLKL-ZTTRUYOPSA-N. The full InChI is InChI=1S/C20H22O2/c1-21-19-15-9-7-13-17(19)11-5-3-4-6-12-18-14-8-10-16-20(18)22-2/h5-16H,3-4H2,1-2H3/b11-5+,12-6+/i3D2,4D2.
What are the key properties of 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene?
1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene has a molecular weight of 298.42 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene is sourced from PubChem (CID 10709219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).