(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid

C17H14BrF2NO4 — CID 22049971

IUPAC(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/C(=O)O
InChIInChI=1S/C17H14BrF2NO4/c1-10-7-14(25-9-11-4-5-12(19)8-13(11)20)16(18)17(24)21(10)6-2-3-15(22)23/h2-5,7-8H,6,9H2,1H3,(H,22,23)/b3-2+
InChIKeyRHYPWDYNAJXNKS-NSCUHMNNSA-N
MW414.20 g/mol
LogP3.42
Rot. Bonds6

About (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid

(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid (PubChem CID 22049971) has the molecular formula C17H14BrF2NO4 and a molecular weight of 414.20 g/mol. Its IUPAC name is (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid
PubChem CID22049971
Molecular FormulaC17H14BrF2NO4
Molecular Weight414.20 g/mol
Exact Mass413.01
IUPAC Name(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/C(=O)O
InChIInChI=1S/C17H14BrF2NO4/c1-10-7-14(25-9-11-4-5-12(19)8-13(11)20)16(18)17(24)21(10)6-2-3-15(22)23/h2-5,7-8H,6,9H2,1H3,(H,22,23)/b3-2+
InChIKeyRHYPWDYNAJXNKS-NSCUHMNNSA-N
XLogP3.42
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl (2E)-4-[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]but-2-enoate
CID 21035375
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 21089100
1-allyl-3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methylpyridin-2(1H)-one
CID 22049959
3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-1-prop-2-ynylpyridin-2(1H)-one
CID 22050081
1-benzyl-3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methylpyridin-2(1H)-one
CID 22050197
3-Bromo-1-cyclopropylmethyl-4-(4-fluorobenzyloxy)-1H-pyridin-2-one
CID 22050216
4-[(2,4-difluorobenzyl)oxy]-6-methyl-1-prop-2-ynylpyridin-2(1H)-one
CID 22050251
methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate
CID 22050351
3-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one
CID 22050365
3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methylpyridin-2(1H)-one
CID 22050429
(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide
CID 22050448
Methyl 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridine-1-carboxylate
CID 22050502

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid?
The IUPAC name of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid (CID 22049971) is (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid?
The InChIKey is RHYPWDYNAJXNKS-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H14BrF2NO4/c1-10-7-14(25-9-11-4-5-12(19)8-13(11)20)16(18)17(24)21(10)6-2-3-15(22)23/h2-5,7-8H,6,9H2,1H3,(H,22,23)/b3-2+.
What are the key properties of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid?
(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid has a molecular weight of 414.20 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 22049971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).