[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate

C20H21ClFNO5 — CID 8619600

IUPAC[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1OC
InChIInChI=1S/C20H21ClFNO5/c1-4-27-11-14-9-13(5-8-18(14)26-3)20(25)28-12(2)19(24)23-15-6-7-17(22)16(21)10-15/h5-10,12H,4,11H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyFTXBJUOAYPUZSM-LBPRGKRZSA-N
MW409.84 g/mol
LogP4.21
Rot. Bonds8

About [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 8619600) has the molecular formula C20H21ClFNO5 and a molecular weight of 409.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID8619600
Molecular FormulaC20H21ClFNO5
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1OC
InChIInChI=1S/C20H21ClFNO5/c1-4-27-11-14-9-13(5-8-18(14)26-3)20(25)28-12(2)19(24)23-15-6-7-17(22)16(21)10-15/h5-10,12H,4,11H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyFTXBJUOAYPUZSM-LBPRGKRZSA-N
XLogP4.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619062
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619677
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619432
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619428
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619692
N-(3-chloro-4-methoxyphenyl)-3-(ethoxymethyl)-4-methoxybenzamide
CID 36843513
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619753
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753405
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654437
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991598

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 8619600) is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1OC.
What is the InChIKey of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is FTXBJUOAYPUZSM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClFNO5/c1-4-27-11-14-9-13(5-8-18(14)26-3)20(25)28-12(2)19(24)23-15-6-7-17(22)16(21)10-15/h5-10,12H,4,11H2,1-3H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 409.84 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 8619600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).