[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

C19H17ClFNO5 — CID 31654142

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H17ClFNO5/c1-12(23)13-2-5-15(6-3-13)26-9-8-19(25)27-11-18(24)22-14-4-7-17(21)16(20)10-14/h2-7,10H,8-9,11H2,1H3,(H,22,24)
InChIKeyBIHFWYLPFYTIGK-UHFFFAOYSA-N
MW393.80 g/mol
LogP3.63
Rot. Bonds8

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (PubChem CID 31654142) has the molecular formula C19H17ClFNO5 and a molecular weight of 393.80 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
PubChem CID31654142
Molecular FormulaC19H17ClFNO5
Molecular Weight393.80 g/mol
Exact Mass393.08
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H17ClFNO5/c1-12(23)13-2-5-15(6-3-13)26-9-8-19(25)27-11-18(24)22-14-4-7-17(21)16(20)10-14/h2-7,10H,8-9,11H2,1H3,(H,22,24)
InChIKeyBIHFWYLPFYTIGK-UHFFFAOYSA-N
XLogP3.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-acetylphenoxy)-N-(3-chloro-4-fluorophenyl)butanamide
CID 2634671
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4842334
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
CID 31657028
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18271731
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654745
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 46789649
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9079945
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139581
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29378856

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (CID 31654142) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The InChIKey is BIHFWYLPFYTIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO5/c1-12(23)13-2-5-15(6-3-13)26-9-8-19(25)27-11-18(24)22-14-4-7-17(21)16(20)10-14/h2-7,10H,8-9,11H2,1H3,(H,22,24).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate has a molecular weight of 393.80 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 31654142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).