1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol

C18H22O5 — CID 122224274

IUPAC1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol
SMILES[2H]C(O)(c1ccc(OC)c(OC)c1)C(C)Oc1ccccc1OC
InChIInChI=1S/C18H22O5/c1-12(23-16-8-6-5-7-14(16)20-2)18(19)13-9-10-15(21-3)17(11-13)22-4/h5-12,18-19H,1-4H3/i18D
InChIKeyAHOFBNJIUMOJOW-VAAKKRCDSA-N
MW319.38 g/mol
LogP3.21
Rot. Bonds7

About 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol

1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol (PubChem CID 122224274) has the molecular formula C18H22O5 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol.

Molecular Properties

Compound Name1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol
PubChem CID122224274
Molecular FormulaC18H22O5
Molecular Weight319.38 g/mol
Exact Mass319.15
IUPAC Name1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol
SMILES[2H]C(O)(c1ccc(OC)c(OC)c1)C(C)Oc1ccccc1OC
InChIInChI=1S/C18H22O5/c1-12(23-16-8-6-5-7-14(16)20-2)18(19)13-9-10-15(21-3)17(11-13)22-4/h5-12,18-19H,1-4H3/i18D
InChIKeyAHOFBNJIUMOJOW-VAAKKRCDSA-N
XLogP3.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Methoxyhydroxyphenylglycol
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Propenyl Guaethol
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Syringin
CID 5316860
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Rhaponticin
CID 637213
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
CID 1203

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol?
The IUPAC name of 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol (CID 122224274) is 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol.
What is the SMILES notation for 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol?
The canonical SMILES for 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol is [2H]C(O)(c1ccc(OC)c(OC)c1)C(C)Oc1ccccc1OC.
What is the InChIKey of 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol?
The InChIKey is AHOFBNJIUMOJOW-VAAKKRCDSA-N. The full InChI is InChI=1S/C18H22O5/c1-12(23-16-8-6-5-7-14(16)20-2)18(19)13-9-10-15(21-3)17(11-13)22-4/h5-12,18-19H,1-4H3/i18D.
What are the key properties of 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol?
1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol has a molecular weight of 319.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1-ol is sourced from PubChem (CID 122224274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).