methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate

C20H20F2N2O5 — CID 89056419

IUPACmethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate
SMILESC=Cc1c(C(=O)OC)n(CC(C)O)cc(C(=O)NCc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H20F2N2O5/c1-4-14-17(20(28)29-3)24(9-11(2)25)10-15(18(14)26)19(27)23-8-12-5-6-13(21)7-16(12)22/h4-7,10-11,25H,1,8-9H2,2-3H3,(H,23,27)
InChIKeyHPJKQSPDPWPZQH-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.87
Rot. Bonds7

About methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate

methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate (PubChem CID 89056419) has the molecular formula C20H20F2N2O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate
PubChem CID89056419
Molecular FormulaC20H20F2N2O5
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Namemethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate
SMILESC=Cc1c(C(=O)OC)n(CC(C)O)cc(C(=O)NCc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H20F2N2O5/c1-4-14-17(20(28)29-3)24(9-11(2)25)10-15(18(14)26)19(27)23-8-12-5-6-13(21)7-16(12)22/h4-7,10-11,25H,1,8-9H2,2-3H3,(H,23,27)
InChIKeyHPJKQSPDPWPZQH-UHFFFAOYSA-N
XLogP1.87
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate (CID 89056419) is methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate is C=Cc1c(C(=O)OC)n(CC(C)O)cc(C(=O)NCc2ccc(F)cc2F)c1=O.
What is the InChIKey of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate?
The InChIKey is HPJKQSPDPWPZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5/c1-4-14-17(20(28)29-3)24(9-11(2)25)10-15(18(14)26)19(27)23-8-12-5-6-13(21)7-16(12)22/h4-7,10-11,25H,1,8-9H2,2-3H3,(H,23,27).
What are the key properties of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate?
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate is sourced from PubChem (CID 89056419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).