[2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol

C21H19F3O3 — CID 58140736

IUPAC[2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol
SMILESCOc1ccc(C2CCC(C#Cc3ccc(CO)c(F)c3F)OC2)cc1F
InChIInChI=1S/C21H19F3O3/c1-26-19-9-6-14(10-18(19)22)16-5-8-17(27-12-16)7-4-13-2-3-15(11-25)21(24)20(13)23/h2-3,6,9-10,16-17,25H,5,8,11-12H2,1H3
InChIKeyKGXHUYQNOKACJZ-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.92
Rot. Bonds3

About [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol

[2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol (PubChem CID 58140736) has the molecular formula C21H19F3O3 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol.

Molecular Properties

Compound Name[2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol
PubChem CID58140736
Molecular FormulaC21H19F3O3
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name[2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol
SMILESCOc1ccc(C2CCC(C#Cc3ccc(CO)c(F)c3F)OC2)cc1F
InChIInChI=1S/C21H19F3O3/c1-26-19-9-6-14(10-18(19)22)16-5-8-17(27-12-16)7-4-13-2-3-15(11-25)21(24)20(13)23/h2-3,6,9-10,16-17,25H,5,8,11-12H2,1H3
InChIKeyKGXHUYQNOKACJZ-UHFFFAOYSA-N
XLogP3.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol?
The IUPAC name of [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol (CID 58140736) is [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol.
What is the SMILES notation for [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol?
The canonical SMILES for [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol is COc1ccc(C2CCC(C#Cc3ccc(CO)c(F)c3F)OC2)cc1F.
What is the InChIKey of [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol?
The InChIKey is KGXHUYQNOKACJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O3/c1-26-19-9-6-14(10-18(19)22)16-5-8-17(27-12-16)7-4-13-2-3-15(11-25)21(24)20(13)23/h2-3,6,9-10,16-17,25H,5,8,11-12H2,1H3.
What are the key properties of [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol?
[2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol has a molecular weight of 376.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol is sourced from PubChem (CID 58140736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).