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

C21H21F3O5 — CID 129026553

IUPACethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate
SMILESCCOC(=O)CCC(C(=O)c1c(F)cc(F)cc1F)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H21F3O5/c1-4-29-19(25)6-5-16(12-7-14(27-2)11-15(8-12)28-3)21(26)20-17(23)9-13(22)10-18(20)24/h7-11,16H,4-6H2,1-3H3
InChIKeyBLOVQSRSBFDUSP-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.43
Rot. Bonds9

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

ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate (PubChem CID 129026553) has the molecular formula C21H21F3O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate
PubChem CID129026553
Molecular FormulaC21H21F3O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Nameethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate
SMILESCCOC(=O)CCC(C(=O)c1c(F)cc(F)cc1F)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H21F3O5/c1-4-29-19(25)6-5-16(12-7-14(27-2)11-15(8-12)28-3)21(26)20-17(23)9-13(22)10-18(20)24/h7-11,16H,4-6H2,1-3H3
InChIKeyBLOVQSRSBFDUSP-UHFFFAOYSA-N
XLogP4.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
The IUPAC name of ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate (CID 129026553) is ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate.
What is the SMILES notation for ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
The canonical SMILES for ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate is CCOC(=O)CCC(C(=O)c1c(F)cc(F)cc1F)c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
The InChIKey is BLOVQSRSBFDUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O5/c1-4-29-19(25)6-5-16(12-7-14(27-2)11-15(8-12)28-3)21(26)20-17(23)9-13(22)10-18(20)24/h7-11,16H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate?
ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate has a molecular weight of 410.39 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate is sourced from PubChem (CID 129026553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).