[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

C21H23ClFNO5 — CID 42972297

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1OCC
InChIInChI=1S/C21H23ClFNO5/c1-4-10-28-18-9-6-14(11-19(18)27-5-2)21(26)29-13(3)20(25)24-17-8-7-15(23)12-16(17)22/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyTVKDXPRTKKKWGM-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.85
Rot. Bonds9

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (PubChem CID 42972297) has the molecular formula C21H23ClFNO5 and a molecular weight of 423.87 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
PubChem CID42972297
Molecular FormulaC21H23ClFNO5
Molecular Weight423.87 g/mol
Exact Mass423.12
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1OCC
InChIInChI=1S/C21H23ClFNO5/c1-4-10-28-18-9-6-14(11-19(18)27-5-2)21(26)29-13(3)20(25)24-17-8-7-15(23)12-16(17)22/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyTVKDXPRTKKKWGM-UHFFFAOYSA-N
XLogP4.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 16544203
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791131
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 55326412
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619062
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278224
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42981521
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2-ethoxy-4-formylphenoxy)propanamide
CID 8009841
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (CID 42972297) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1OCC.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is TVKDXPRTKKKWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5/c1-4-10-28-18-9-6-14(11-19(18)27-5-2)21(26)29-13(3)20(25)24-17-8-7-15(23)12-16(17)22/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 423.87 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 42972297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).