4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol

C16H15F2NO2 — CID 171099506

IUPAC4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1c(O)cc(/C=C/c2ncccc2F)c(F)c1O
InChIInChI=1S/C16H15F2NO2/c1-9(2)14-13(20)8-10(15(18)16(14)21)5-6-12-11(17)4-3-7-19-12/h3-9,20-21H,1-2H3/b6-5+
InChIKeyTVVXPJYDQZJXOA-AATRIKPKSA-N
MW291.30 g/mol
LogP4.06
Rot. Bonds3

About 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol

4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol (PubChem CID 171099506) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol
PubChem CID171099506
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1c(O)cc(/C=C/c2ncccc2F)c(F)c1O
InChIInChI=1S/C16H15F2NO2/c1-9(2)14-13(20)8-10(15(18)16(14)21)5-6-12-11(17)4-3-7-19-12/h3-9,20-21H,1-2H3/b6-5+
InChIKeyTVVXPJYDQZJXOA-AATRIKPKSA-N
XLogP4.06
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol (CID 171099506) is 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol is CC(C)c1c(O)cc(/C=C/c2ncccc2F)c(F)c1O.
What is the InChIKey of 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol?
The InChIKey is TVVXPJYDQZJXOA-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-9(2)14-13(20)8-10(15(18)16(14)21)5-6-12-11(17)4-3-7-19-12/h3-9,20-21H,1-2H3/b6-5+.
What are the key properties of 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol?
4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol has a molecular weight of 291.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 171099506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).