ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate

C18H15ClF3NO3 — CID 58851987

IUPACethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-2-26-16(24)9-14(13-7-8-23-10-15(13)19)17(25)11-3-5-12(6-4-11)18(20,21)22/h3-8,10,14H,2,9H2,1H3
InChIKeyBQRGQXVTDROROU-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.67
Rot. Bonds6

About ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate

ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 58851987) has the molecular formula C18H15ClF3NO3 and a molecular weight of 385.77 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID58851987
Molecular FormulaC18H15ClF3NO3
Molecular Weight385.77 g/mol
Exact Mass385.07
IUPAC Nameethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-2-26-16(24)9-14(13-7-8-23-10-15(13)19)17(25)11-3-5-12(6-4-11)18(20,21)22/h3-8,10,14H,2,9H2,1H3
InChIKeyBQRGQXVTDROROU-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate (CID 58851987) is ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate is CCOC(=O)CC(C(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1Cl.
What is the InChIKey of ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is BQRGQXVTDROROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3/c1-2-26-16(24)9-14(13-7-8-23-10-15(13)19)17(25)11-3-5-12(6-4-11)18(20,21)22/h3-8,10,14H,2,9H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate?
ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 385.77 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-pyridinyl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 58851987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).