[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

C19H18FNO5 — CID 8733614

IUPAC[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccc(C=O)cc2)cc1F
InChIInChI=1S/C19H18FNO5/c1-12-3-6-15(9-17(12)20)21-19(24)13(2)26-18(23)11-25-16-7-4-14(10-22)5-8-16/h3-10,13H,11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyLMXPPJBIIWWFRX-ZDUSSCGKSA-N
MW359.35 g/mol
LogP2.90
Rot. Bonds7

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (PubChem CID 8733614) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
PubChem CID8733614
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccc(C=O)cc2)cc1F
InChIInChI=1S/C19H18FNO5/c1-12-3-6-15(9-17(12)20)21-19(24)13(2)26-18(23)11-25-16-7-4-14(10-22)5-8-16/h3-10,13H,11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyLMXPPJBIIWWFRX-ZDUSSCGKSA-N
XLogP2.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 2523575
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733496
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733486
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733630
2-(4-ethoxyphenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511595
2-[(E)-(4-ethoxyphenyl)methylideneamino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511868
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740205
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-formylphenoxy)acetate
CID 8849787
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619042
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846078
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (CID 8733614) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccc(C=O)cc2)cc1F.
What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The InChIKey is LMXPPJBIIWWFRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-12-3-6-15(9-17(12)20)21-19(24)13(2)26-18(23)11-25-16-7-4-14(10-22)5-8-16/h3-10,13H,11H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate has a molecular weight of 359.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 8733614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).