5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid

C19H14BrF2NO5 — CID 22050159

IUPAC5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C19H14BrF2NO5/c1-10-6-16(27-9-11-2-3-12(21)7-14(11)22)17(20)18(24)23(10)8-13-4-5-15(28-13)19(25)26/h2-7H,8-9H2,1H3,(H,25,26)
InChIKeyTVNSZHFZZWWSNU-UHFFFAOYSA-N
MW454.22 g/mol
LogP4.12
Rot. Bonds6

About 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid

5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid (PubChem CID 22050159) has the molecular formula C19H14BrF2NO5 and a molecular weight of 454.22 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid
PubChem CID22050159
Molecular FormulaC19H14BrF2NO5
Molecular Weight454.22 g/mol
Exact Mass453.00
IUPAC Name5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C19H14BrF2NO5/c1-10-6-16(27-9-11-2-3-12(21)7-14(11)22)17(20)18(24)23(10)8-13-4-5-15(28-13)19(25)26/h2-7H,8-9H2,1H3,(H,25,26)
InChIKeyTVNSZHFZZWWSNU-UHFFFAOYSA-N
XLogP4.12
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid (CID 22050159) is 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid?
The InChIKey is TVNSZHFZZWWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2NO5/c1-10-6-16(27-9-11-2-3-12(21)7-14(11)22)17(20)18(24)23(10)8-13-4-5-15(28-13)19(25)26/h2-7H,8-9H2,1H3,(H,25,26).
What are the key properties of 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid?
5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid has a molecular weight of 454.22 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 22050159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).