[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate

C19H19ClFNO5 — CID 55316500

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H19ClFNO5/c1-12(19(24)22-17-8-3-13(21)11-16(17)20)27-18(23)9-10-26-15-6-4-14(25-2)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)
InChIKeyLJAMLKIQYZHXDL-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.83
Rot. Bonds8

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate (PubChem CID 55316500) has the molecular formula C19H19ClFNO5 and a molecular weight of 395.81 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
PubChem CID55316500
Molecular FormulaC19H19ClFNO5
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H19ClFNO5/c1-12(19(24)22-17-8-3-13(21)11-16(17)20)27-18(23)9-10-26-15-6-4-14(25-2)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)
InChIKeyLJAMLKIQYZHXDL-UHFFFAOYSA-N
XLogP3.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139775
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855481
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764297
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55418321
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46513922
(2S)-N-(2-chloro-4-fluorophenyl)-2-(3,5-dimethoxyphenoxy)propanamide
CID 7713955
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 18777215
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 46789638
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882159
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968844

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate (CID 55316500) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate is COc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate?
The InChIKey is LJAMLKIQYZHXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO5/c1-12(19(24)22-17-8-3-13(21)11-16(17)20)27-18(23)9-10-26-15-6-4-14(25-2)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,24).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate has a molecular weight of 395.81 g/mol, XLogP of 3.83, 8 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-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 55316500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).