[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate

C23H20F6O6 — CID 91752056

IUPAC[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC(=O)CC
InChIInChI=1S/C23H20F6O6/c1-3-19(30)34-17-6-5-13(9-18(17)35-20(31)4-2)10-21(32)33-12-14-7-15(22(24,25)26)11-16(8-14)23(27,28)29/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyRBSZVXQBUCQJFA-UHFFFAOYSA-N
MW506.40 g/mol
LogP5.64
Rot. Bonds8

About [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate

[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate (PubChem CID 91752056) has the molecular formula C23H20F6O6 and a molecular weight of 506.40 g/mol. Its IUPAC name is [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate
PubChem CID91752056
Molecular FormulaC23H20F6O6
Molecular Weight506.40 g/mol
Exact Mass506.12
IUPAC Name[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC(=O)CC
InChIInChI=1S/C23H20F6O6/c1-3-19(30)34-17-6-5-13(9-18(17)35-20(31)4-2)10-21(32)33-12-14-7-15(22(24,25)26)11-16(8-14)23(27,28)29/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyRBSZVXQBUCQJFA-UHFFFAOYSA-N
XLogP5.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
CID 68919389
[2,5-bis(bromomethyl)phenyl] propanoate
CID 134898063
(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid
CID 69169012
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
ethyl 2-[4-ethoxy-3-(trifluoromethoxy)phenyl]acetate
CID 170998065

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate?
The IUPAC name of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate (CID 91752056) is [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate.
What is the SMILES notation for [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate?
The canonical SMILES for [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate is CCC(=O)Oc1ccc(CC(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC(=O)CC.
What is the InChIKey of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate?
The InChIKey is RBSZVXQBUCQJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6O6/c1-3-19(30)34-17-6-5-13(9-18(17)35-20(31)4-2)10-21(32)33-12-14-7-15(22(24,25)26)11-16(8-14)23(27,28)29/h5-9,11H,3-4,10,12H2,1-2H3.
What are the key properties of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate?
[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate has a molecular weight of 506.40 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 91752056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).