ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate

C18H18FNO4 — CID 78659294

IUPACethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(OC(C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c1-3-23-18(22)13-5-4-6-16(11-13)24-12(2)17(21)20-15-9-7-14(19)8-10-15/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyNWRLVYHTIRSUHC-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.41
Rot. Bonds6

About ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate

ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 78659294) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID78659294
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Nameethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(OC(C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c1-3-23-18(22)13-5-4-6-16(11-13)24-12(2)17(21)20-15-9-7-14(19)8-10-15/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyNWRLVYHTIRSUHC-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8538255
ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890406
diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
CID 8740613
ethyl 3-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7695121
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971
(2S)-2-(3-bromophenoxy)-N-(4-fluorophenyl)propanamide
CID 7818352
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890418
ethyl 3-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
CID 8890433
(2R)-2-(3,5-dimethylphenoxy)-N-(4-fluorophenyl)propanamide
CID 9173132
ethyl 3-[2-(2-cyanophenoxy)propanoylamino]benzoate
CID 46596294

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate (CID 78659294) is ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate is CCOC(=O)c1cccc(OC(C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is NWRLVYHTIRSUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-3-23-18(22)13-5-4-6-16(11-13)24-12(2)17(21)20-15-9-7-14(19)8-10-15/h4-12H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 331.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 78659294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).