3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one

C16H12BrF2NO2 — CID 22050081

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H12BrF2NO2/c1-3-6-20-10(2)7-14(15(17)16(20)21)22-9-11-4-5-12(18)8-13(11)19/h1,4-5,7-8H,6,9H2,2H3
InChIKeyDIMQGZVEZJASCP-UHFFFAOYSA-N
MW368.18 g/mol
LogP3.41
Rot. Bonds4

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one (PubChem CID 22050081) has the molecular formula C16H12BrF2NO2 and a molecular weight of 368.18 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one
PubChem CID22050081
Molecular FormulaC16H12BrF2NO2
Molecular Weight368.18 g/mol
Exact Mass367.00
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H12BrF2NO2/c1-3-6-20-10(2)7-14(15(17)16(20)21)22-9-11-4-5-12(18)8-13(11)19/h1,4-5,7-8H,6,9H2,2H3
InChIKeyDIMQGZVEZJASCP-UHFFFAOYSA-N
XLogP3.41
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one (CID 22050081) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one is C#CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one?
The InChIKey is DIMQGZVEZJASCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO2/c1-3-6-20-10(2)7-14(15(17)16(20)21)22-9-11-4-5-12(18)8-13(11)19/h1,4-5,7-8H,6,9H2,2H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one has a molecular weight of 368.18 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-ynylpyridin-2-one is sourced from PubChem (CID 22050081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).