ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate

C20H17F3O5 — CID 19972591

IUPACethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate
SMILESCCOC(=O)c1cccc(C(=O)CC)c1OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O5/c1-3-16(24)14-6-5-7-15(19(26)27-4-2)17(14)28-18(25)12-8-10-13(11-9-12)20(21,22)23/h5-11H,3-4H2,1-2H3
InChIKeyQSUCLWHQYBBDMC-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.69
Rot. Bonds6

About ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate

ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate (PubChem CID 19972591) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate
PubChem CID19972591
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Nameethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate
SMILESCCOC(=O)c1cccc(C(=O)CC)c1OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O5/c1-3-16(24)14-6-5-7-15(19(26)27-4-2)17(14)28-18(25)12-8-10-13(11-9-12)20(21,22)23/h5-11H,3-4H2,1-2H3
InChIKeyQSUCLWHQYBBDMC-UHFFFAOYSA-N
XLogP4.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxycarbonyl-6-propanoylphenyl) furan-2-carboxylate
CID 19972749
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl 2-formyl-3-propanoylbenzoate
CID 134642892
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate?
The IUPAC name of ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate (CID 19972591) is ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate.
What is the SMILES notation for ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate?
The canonical SMILES for ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate is CCOC(=O)c1cccc(C(=O)CC)c1OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate?
The InChIKey is QSUCLWHQYBBDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5/c1-3-16(24)14-6-5-7-15(19(26)27-4-2)17(14)28-18(25)12-8-10-13(11-9-12)20(21,22)23/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate?
ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate has a molecular weight of 394.35 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate is sourced from PubChem (CID 19972591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).