ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate

C18H19ClFNO5 — CID 10199999

IUPACethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc(C(Nc2ccc(F)cc2Cl)C(=O)OCC)oc1C
InChIInChI=1S/C18H19ClFNO5/c1-4-24-17(22)12-9-15(26-10(12)3)16(18(23)25-5-2)21-14-7-6-11(20)8-13(14)19/h6-9,16,21H,4-5H2,1-3H3
InChIKeyNVBMLSOGDQFATR-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.27
Rot. Bonds7

About ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate

ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate (PubChem CID 10199999) has the molecular formula C18H19ClFNO5 and a molecular weight of 383.80 g/mol. Its IUPAC name is ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate
PubChem CID10199999
Molecular FormulaC18H19ClFNO5
Molecular Weight383.80 g/mol
Exact Mass383.09
IUPAC Nameethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc(C(Nc2ccc(F)cc2Cl)C(=O)OCC)oc1C
InChIInChI=1S/C18H19ClFNO5/c1-4-24-17(22)12-9-15(26-10(12)3)16(18(23)25-5-2)21-14-7-6-11(20)8-13(14)19/h6-9,16,21H,4-5H2,1-3H3
InChIKeyNVBMLSOGDQFATR-UHFFFAOYSA-N
XLogP4.27
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid
CID 22666013
2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 10111746
ethyl 2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]benzoate
CID 7694748
ethyl 2-(4-chloro-2-methylanilino)-2-(4-methoxycarbonyloxy-5-methylfuran-2-yl)acetate
CID 68797402
ethyl 2-methyl-5-[(1R,2R)-1,2,3-trihydroxypropyl]furan-3-carboxylate
CID 11288010
2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
CID 68796497
ethyl 6-(2-chloro-4-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 115917522
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate
CID 10943835
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947933
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate (CID 10199999) is ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate is CCOC(=O)c1cc(C(Nc2ccc(F)cc2Cl)C(=O)OCC)oc1C.
What is the InChIKey of ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate?
The InChIKey is NVBMLSOGDQFATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO5/c1-4-24-17(22)12-9-15(26-10(12)3)16(18(23)25-5-2)21-14-7-6-11(20)8-13(14)19/h6-9,16,21H,4-5H2,1-3H3.
What are the key properties of ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate?
ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate has a molecular weight of 383.80 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 10199999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).