ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

C18H15ClF3NO3 — CID 22262302

IUPACethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H15ClF3NO3/c1-2-26-17(25)14(16(24)12-5-8-15(19)23-10-12)9-11-3-6-13(7-4-11)18(20,21)22/h3-8,10,14H,2,9H2,1H3
InChIKeyAQGVCHAQHFCCHU-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.36
Rot. Bonds6

About ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (PubChem CID 22262302) has the molecular formula C18H15ClF3NO3 and a molecular weight of 385.77 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
PubChem CID22262302
Molecular FormulaC18H15ClF3NO3
Molecular Weight385.77 g/mol
Exact Mass385.07
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H15ClF3NO3/c1-2-26-17(25)14(16(24)12-5-8-15(19)23-10-12)9-11-3-6-13(7-4-11)18(20,21)22/h3-8,10,14H,2,9H2,1H3
InChIKeyAQGVCHAQHFCCHU-UHFFFAOYSA-N
XLogP4.36
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (CID 22262302) is ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)nc1.
What is the InChIKey of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The InChIKey is AQGVCHAQHFCCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3/c1-2-26-17(25)14(16(24)12-5-8-15(19)23-10-12)9-11-3-6-13(7-4-11)18(20,21)22/h3-8,10,14H,2,9H2,1H3.
What are the key properties of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate has a molecular weight of 385.77 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is sourced from PubChem (CID 22262302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).