[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate

C21H23FO6 — CID 23884909

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccccc2F)cc(OCC)c1OCC
InChIInChI=1S/C21H23FO6/c1-4-25-18-11-14(12-19(26-5-2)20(18)27-6-3)21(24)28-13-17(23)15-9-7-8-10-16(15)22/h7-12H,4-6,13H2,1-3H3
InChIKeyBPUQRCQKVPGYJP-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.06
Rot. Bonds10

About [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate

[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate (PubChem CID 23884909) has the molecular formula C21H23FO6 and a molecular weight of 390.41 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate
PubChem CID23884909
Molecular FormulaC21H23FO6
Molecular Weight390.41 g/mol
Exact Mass390.15
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccccc2F)cc(OCC)c1OCC
InChIInChI=1S/C21H23FO6/c1-4-25-18-11-14(12-19(26-5-2)20(18)27-6-3)21(24)28-13-17(23)15-9-7-8-10-16(15)22/h7-12H,4-6,13H2,1-3H3
InChIKeyBPUQRCQKVPGYJP-UHFFFAOYSA-N
XLogP4.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
[2-(2-fluorophenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786661
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
(3,4-diethoxyphenyl)-(2-fluorophenyl)methanone
CID 43337653
[2-(2-fluorophenyl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705370
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
CID 7860421
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-(2-fluorophenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385544
[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4139968
phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate
CID 4540335

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate (CID 23884909) is [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(=O)c2ccccc2F)cc(OCC)c1OCC.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The InChIKey is BPUQRCQKVPGYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO6/c1-4-25-18-11-14(12-19(26-5-2)20(18)27-6-3)21(24)28-13-17(23)15-9-7-8-10-16(15)22/h7-12H,4-6,13H2,1-3H3.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate has a molecular weight of 390.41 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 23884909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).