1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol

C19H20O5 — CID 20771267

IUPAC1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20O5/c1-6-19(20,13-7-9-15(21-2)17(11-13)23-4)14-8-10-16(22-3)18(12-14)24-5/h1,7-12,20H,2-5H3
InChIKeyRUOBGWQBUQHUQA-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.59
Rot. Bonds6

About 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol

1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol (PubChem CID 20771267) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol
PubChem CID20771267
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20O5/c1-6-19(20,13-7-9-15(21-2)17(11-13)23-4)14-8-10-16(22-3)18(12-14)24-5/h1,7-12,20H,2-5H3
InChIKeyRUOBGWQBUQHUQA-UHFFFAOYSA-N
XLogP2.59
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113302772
2-(3,4-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118535888
1-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)ethanol
CID 62788494
1-(3-fluoro-4-methoxyphenyl)-1-(furan-2-yl)prop-2-yn-1-ol
CID 59942973
1-(3,4-dimethoxyphenyl)-1-phenylethanol
CID 55116125
1-(3,4-dimethoxyphenyl)-1-(3-methoxyphenyl)ethanol
CID 62787623
4-[(3,4-dimethoxyphenyl)-diphenylmethyl]-1,2-dimethoxybenzene
CID 118041037
1-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
CID 58480139
1-cyclohexyl-1-(3,4-dimethoxyphenyl)ethanol
CID 114794874
1-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)ethanol
CID 62787268
5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol
CID 139707387
ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol?
The IUPAC name of 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol (CID 20771267) is 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol is C#CC(O)(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol?
The InChIKey is RUOBGWQBUQHUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-6-19(20,13-7-9-15(21-2)17(11-13)23-4)14-8-10-16(22-3)18(12-14)24-5/h1,7-12,20H,2-5H3.
What are the key properties of 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol?
1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol has a molecular weight of 328.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 20771267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).