ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate

C17H15F2NO5 — CID 134377559

IUPACethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1occ(C(=O)NCc2ccc(F)cc2F)c(=O)c1C
InChIInChI=1S/C17H15F2NO5/c1-3-24-17(23)15-9(2)14(21)12(8-25-15)16(22)20-7-10-4-5-11(18)6-13(10)19/h4-6,8H,3,7H2,1-2H3,(H,20,22)
InChIKeyFIBTVINMHFSDSM-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.33
Rot. Bonds5

About ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate

ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate (PubChem CID 134377559) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate
PubChem CID134377559
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1occ(C(=O)NCc2ccc(F)cc2F)c(=O)c1C
InChIInChI=1S/C17H15F2NO5/c1-3-24-17(23)15-9(2)14(21)12(8-25-15)16(22)20-7-10-4-5-11(18)6-13(10)19/h4-6,8H,3,7H2,1-2H3,(H,20,22)
InChIKeyFIBTVINMHFSDSM-UHFFFAOYSA-N
XLogP2.33
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
CID 90323058
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate
CID 118264945
4-amino-N-[(2,4-difluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81239765
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
ethyl 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-fluorophenoxy]acetate
CID 69452500
ethyl 6-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylate
CID 62048016
N-[(2,4-difluorophenyl)methyl]-1,8,8-trimethyl-9-methylidene-2-oxo-6,7-dihydroquinolizine-3-carboxamide
CID 123341639
N-[(2,4-difluorophenyl)methyl]-5-fluoro-2-methoxypyridine-3-carboxamide
CID 171547542
N-[(2,4-difluorophenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 115645752
2,5-dibromo-N-[(2,4-difluorophenyl)methyl]benzamide
CID 114372185
N-[(2,4-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110782194
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate (CID 134377559) is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate is CCOC(=O)c1occ(C(=O)NCc2ccc(F)cc2F)c(=O)c1C.
What is the InChIKey of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate?
The InChIKey is FIBTVINMHFSDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-3-24-17(23)15-9(2)14(21)12(8-25-15)16(22)20-7-10-4-5-11(18)6-13(10)19/h4-6,8H,3,7H2,1-2H3,(H,20,22).
What are the key properties of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate?
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate has a molecular weight of 351.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate is sourced from PubChem (CID 134377559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).