1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol

C17H14F2O3 — CID 54059854

IUPAC1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OC)cc1)c1cc(F)c(OC)c(F)c1
InChIInChI=1S/C17H14F2O3/c1-4-17(20,11-5-7-13(21-2)8-6-11)12-9-14(18)16(22-3)15(19)10-12/h1,5-10,20H,2-3H3
InChIKeyLYWZTHAXMLMZBQ-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.85
Rot. Bonds4

About 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol

1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol (PubChem CID 54059854) has the molecular formula C17H14F2O3 and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol
PubChem CID54059854
Molecular FormulaC17H14F2O3
Molecular Weight304.29 g/mol
Exact Mass304.09
IUPAC Name1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OC)cc1)c1cc(F)c(OC)c(F)c1
InChIInChI=1S/C17H14F2O3/c1-4-17(20,11-5-7-13(21-2)8-6-11)12-9-14(18)16(22-3)15(19)10-12/h1,5-10,20H,2-3H3
InChIKeyLYWZTHAXMLMZBQ-UHFFFAOYSA-N
XLogP2.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol
CID 169006869
1-(furan-2-yl)-1-(4-methoxyphenyl)prop-2-yn-1-ol
CID 59942989
1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol
CID 20771267
1-methoxy-4-[1-methoxy-1-(4-methoxyphenyl)prop-2-ynyl]benzene
CID 148766498
1-(3-fluoro-4-methoxyphenyl)-1-(furan-2-yl)prop-2-yn-1-ol
CID 59942973
1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271
1,1,1,3,3,3-hexadeuterio-2-(4-methoxyphenyl)propan-2-ol
CID 71313445
2-(3,5-difluoro-4-methoxyphenyl)propan-2-amine
CID 84776186
3-ethynyl-3-(4-methoxyphenyl)pent-4-yn-1-ol
CID 135072076
5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
1-(2,6-difluorophenyl)-2-(4-methoxyphenyl)propan-2-ol
CID 114930972
1-(2-fluorophenyl)-1-(4-fluorophenyl)prop-2-yn-1-ol
CID 102246639

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol (CID 54059854) is 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol is C#CC(O)(c1ccc(OC)cc1)c1cc(F)c(OC)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol?
The InChIKey is LYWZTHAXMLMZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3/c1-4-17(20,11-5-7-13(21-2)8-6-11)12-9-14(18)16(22-3)15(19)10-12/h1,5-10,20H,2-3H3.
What are the key properties of 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol?
1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol has a molecular weight of 304.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 54059854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).