[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate

C20H22FNO4 — CID 46789645

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OC(C)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C20H22FNO4/c1-13-8-9-14(2)18(12-13)25-11-10-19(23)26-15(3)20(24)22-17-7-5-4-6-16(17)21/h4-9,12,15H,10-11H2,1-3H3,(H,22,24)
InChIKeyBATNVWFVVBXOKP-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.78
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 46789645) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID46789645
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OC(C)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C20H22FNO4/c1-13-8-9-14(2)18(12-13)25-11-10-19(23)26-15(3)20(24)22-17-7-5-4-6-16(17)21/h4-9,12,15H,10-11H2,1-3H3,(H,22,24)
InChIKeyBATNVWFVVBXOKP-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46618877
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384094
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856468
propan-2-yl 3-(2,5-dimethylphenoxy)propanoate
CID 112722920
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789636
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9139949
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 40578992
3-(2,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 26290770
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 55418195

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate (CID 46789645) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OC(C)C(=O)Nc2ccccc2F)c1.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is BATNVWFVVBXOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-13-8-9-14(2)18(12-13)25-11-10-19(23)26-15(3)20(24)22-17-7-5-4-6-16(17)21/h4-9,12,15H,10-11H2,1-3H3,(H,22,24).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 359.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 46789645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).