(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid

C16H14F2N2O4 — CID 21089098

IUPAC(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)cc(=O)n1C/C=C/C(=O)O
InChIInChI=1S/C16H14F2N2O4/c1-10-19-14(8-15(21)20(10)6-2-3-16(22)23)24-9-11-4-5-12(17)7-13(11)18/h2-5,7-8H,6,9H2,1H3,(H,22,23)/b3-2+
InChIKeyJZDUOQFWOXQFKR-NSCUHMNNSA-N
MW336.29 g/mol
LogP2.05
Rot. Bonds6

About (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid

(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid (PubChem CID 21089098) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
PubChem CID21089098
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)cc(=O)n1C/C=C/C(=O)O
InChIInChI=1S/C16H14F2N2O4/c1-10-19-14(8-15(21)20(10)6-2-3-16(22)23)24-9-11-4-5-12(17)7-13(11)18/h2-5,7-8H,6,9H2,1H3,(H,22,23)/b3-2+
InChIKeyJZDUOQFWOXQFKR-NSCUHMNNSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid (CID 21089098) is (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid is Cc1nc(OCc2ccc(F)cc2F)cc(=O)n1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
The InChIKey is JZDUOQFWOXQFKR-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-10-19-14(8-15(21)20(10)6-2-3-16(22)23)24-9-11-4-5-12(17)7-13(11)18/h2-5,7-8H,6,9H2,1H3,(H,22,23)/b3-2+.
What are the key properties of (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid has a molecular weight of 336.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 21089098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).