ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate

C21H21F3O4 — CID 163821752

IUPACethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate
SMILESCCOC(=O)CCC(C(=O)c1c(F)cc(F)cc1F)c1cc(C)cc(OC)c1
InChIInChI=1S/C21H21F3O4/c1-4-28-19(25)6-5-16(13-7-12(2)8-15(9-13)27-3)21(26)20-17(23)10-14(22)11-18(20)24/h7-11,16H,4-6H2,1-3H3
InChIKeyNWAFXHHGGSFUCR-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.73
Rot. Bonds8

About ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate

ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate (PubChem CID 163821752) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate
PubChem CID163821752
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Nameethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate
SMILESCCOC(=O)CCC(C(=O)c1c(F)cc(F)cc1F)c1cc(C)cc(OC)c1
InChIInChI=1S/C21H21F3O4/c1-4-28-19(25)6-5-16(13-7-12(2)8-15(9-13)27-3)21(26)20-17(23)10-14(22)11-18(20)24/h7-11,16H,4-6H2,1-3H3
InChIKeyNWAFXHHGGSFUCR-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
The IUPAC name of ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate (CID 163821752) is ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate.
What is the SMILES notation for ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
The canonical SMILES for ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate is CCOC(=O)CCC(C(=O)c1c(F)cc(F)cc1F)c1cc(C)cc(OC)c1.
What is the InChIKey of ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
The InChIKey is NWAFXHHGGSFUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-4-28-19(25)6-5-16(13-7-12(2)8-15(9-13)27-3)21(26)20-17(23)10-14(22)11-18(20)24/h7-11,16H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate has a molecular weight of 394.39 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate is sourced from PubChem (CID 163821752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).