ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate

C19H15ClF3NO5 — CID 10916983

IUPACethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C19H15ClF3NO5/c1-2-29-17(27)9-16(26)24-14-5-3-10(19(21,22)23)7-12(14)18(28)13-8-11(20)4-6-15(13)25/h3-8,25H,2,9H2,1H3,(H,24,26)
InChIKeyJYPYDLBKPMXURD-UHFFFAOYSA-N
MW429.78 g/mol
LogP4.19
Rot. Bonds6

About ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate

ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate (PubChem CID 10916983) has the molecular formula C19H15ClF3NO5 and a molecular weight of 429.78 g/mol. Its IUPAC name is ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate
PubChem CID10916983
Molecular FormulaC19H15ClF3NO5
Molecular Weight429.78 g/mol
Exact Mass429.06
IUPAC Nameethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C19H15ClF3NO5/c1-2-29-17(27)9-16(26)24-14-5-3-10(19(21,22)23)7-12(14)18(28)13-8-11(20)4-6-15(13)25/h3-8,25H,2,9H2,1H3,(H,24,26)
InChIKeyJYPYDLBKPMXURD-UHFFFAOYSA-N
XLogP4.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21260376
ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate
CID 67133787
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 4530933
N-[2-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381236
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
[2-amino-5-(trifluoromethyl)phenyl]-[5-chloro-2-(methoxymethyl)phenyl]methanone
CID 101243523
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate (CID 10916983) is ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)c1cc(Cl)ccc1O.
What is the InChIKey of ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate?
The InChIKey is JYPYDLBKPMXURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO5/c1-2-29-17(27)9-16(26)24-14-5-3-10(19(21,22)23)7-12(14)18(28)13-8-11(20)4-6-15(13)25/h3-8,25H,2,9H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate?
ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate has a molecular weight of 429.78 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate is sourced from PubChem (CID 10916983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).