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

C20H21F2NO6 — CID 90323058

IUPACethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OCC)occ(C(=O)NCc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H21F2NO6/c1-3-5-8-28-17-16(24)14(11-29-18(17)20(26)27-4-2)19(25)23-10-12-6-7-13(21)9-15(12)22/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,23,25)
InChIKeyDDEBUURJNSCIQC-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.20
Rot. Bonds9

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

ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate (PubChem CID 90323058) has the molecular formula C20H21F2NO6 and a molecular weight of 409.39 g/mol. Its IUPAC name is ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
PubChem CID90323058
Molecular FormulaC20H21F2NO6
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Nameethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OCC)occ(C(=O)NCc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H21F2NO6/c1-3-5-8-28-17-16(24)14(11-29-18(17)20(26)27-4-2)19(25)23-10-12-6-7-13(21)9-15(12)22/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,23,25)
InChIKeyDDEBUURJNSCIQC-UHFFFAOYSA-N
XLogP3.20
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate
CID 134377559
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate
CID 118264945
(10R,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 169025908
6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 162484315
(10S,11S,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-11-fluoro-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169025897
3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 169025904
(1'R,5R,10'S)-6'-butoxy-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314555
15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
CID 155622814
methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 155155698
9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402087
ethyl 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-fluorophenoxy]acetate
CID 69452500
4-amino-N-[(2,4-difluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81239765

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate (CID 90323058) is ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate is CCCCOc1c(C(=O)OCC)occ(C(=O)NCc2ccc(F)cc2F)c1=O.
What is the InChIKey of ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate?
The InChIKey is DDEBUURJNSCIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO6/c1-3-5-8-28-17-16(24)14(11-29-18(17)20(26)27-4-2)19(25)23-10-12-6-7-13(21)9-15(12)22/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate?
ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate is sourced from PubChem (CID 90323058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).