ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate

C18H14Cl2F3NO5 — CID 127051914

IUPACethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C18H14Cl2F3NO5/c1-2-28-16(27)8-15(26)24-9-5-12(19)17(13(20)6-9)29-10-3-4-14(25)11(7-10)18(21,22)23/h3-7,25H,2,8H2,1H3,(H,24,26)
InChIKeyUULIPWKBIJHVOQ-UHFFFAOYSA-N
MW452.21 g/mol
LogP5.40
Rot. Bonds6

About ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate

ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate (PubChem CID 127051914) has the molecular formula C18H14Cl2F3NO5 and a molecular weight of 452.21 g/mol. Its IUPAC name is ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate
PubChem CID127051914
Molecular FormulaC18H14Cl2F3NO5
Molecular Weight452.21 g/mol
Exact Mass451.02
IUPAC Nameethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C18H14Cl2F3NO5/c1-2-28-16(27)8-15(26)24-9-5-12(19)17(13(20)6-9)29-10-3-4-14(25)11(7-10)18(21,22)23/h3-7,25H,2,8H2,1H3,(H,24,26)
InChIKeyUULIPWKBIJHVOQ-UHFFFAOYSA-N
XLogP5.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.21
LogP ≤ 55.40
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate (CID 127051914) is ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate?
The InChIKey is UULIPWKBIJHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO5/c1-2-28-16(27)8-15(26)24-9-5-12(19)17(13(20)6-9)29-10-3-4-14(25)11(7-10)18(21,22)23/h3-7,25H,2,8H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate?
ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate has a molecular weight of 452.21 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-dichloro-4-[4-hydroxy-3-(trifluoromethyl)phenoxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 127051914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).