[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate

C23H20F6O6 — CID 91752061

IUPAC[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(OC(=O)CC)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H20F6O6/c1-3-18(30)34-17-7-5-14(6-8-17)20(35-19(31)4-2)21(32)33-12-13-9-15(22(24,25)26)11-16(10-13)23(27,28)29/h5-11,20H,3-4,12H2,1-2H3
InChIKeyNLHBPFNXDVJVDB-UHFFFAOYSA-N
MW506.40 g/mol
LogP5.78
Rot. Bonds8

About [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate

[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate (PubChem CID 91752061) 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-oxo-1-propanoyloxyethyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate
PubChem CID91752061
Molecular FormulaC23H20F6O6
Molecular Weight506.40 g/mol
Exact Mass506.12
IUPAC Name[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(OC(=O)CC)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H20F6O6/c1-3-18(30)34-17-7-5-14(6-8-17)20(35-19(31)4-2)21(32)33-12-13-9-15(22(24,25)26)11-16(10-13)23(27,28)29/h5-11,20H,3-4,12H2,1-2H3
InChIKeyNLHBPFNXDVJVDB-UHFFFAOYSA-N
XLogP5.78
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 ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate?
The IUPAC name of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate (CID 91752061) is [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate.
What is the SMILES notation for [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate?
The canonical SMILES for [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(OC(=O)CC)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate?
The InChIKey is NLHBPFNXDVJVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6O6/c1-3-18(30)34-17-7-5-14(6-8-17)20(35-19(31)4-2)21(32)33-12-13-9-15(22(24,25)26)11-16(10-13)23(27,28)29/h5-11,20H,3-4,12H2,1-2H3.
What are the key properties of [4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate?
[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-1-propanoyloxyethyl]phenyl] propanoate has a molecular weight of 506.40 g/mol, XLogP of 5.78, 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-oxo-1-propanoyloxyethyl]phenyl] propanoate is sourced from PubChem (CID 91752061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).