(2-butanoyl-4,6-difluorophenyl) benzoate

C17H14F2O3 — CID 141250021

IUPAC(2-butanoyl-4,6-difluorophenyl) benzoate
SMILESCCCC(=O)c1cc(F)cc(F)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H14F2O3/c1-2-6-15(20)13-9-12(18)10-14(19)16(13)22-17(21)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
InChIKeyRMERVHSHXUUADV-UHFFFAOYSA-N
MW304.29 g/mol
LogP4.17
Rot. Bonds5

About (2-butanoyl-4,6-difluorophenyl) benzoate

(2-butanoyl-4,6-difluorophenyl) benzoate (PubChem CID 141250021) has the molecular formula C17H14F2O3 and a molecular weight of 304.29 g/mol. Its IUPAC name is (2-butanoyl-4,6-difluorophenyl) benzoate.

Molecular Properties

Compound Name(2-butanoyl-4,6-difluorophenyl) benzoate
PubChem CID141250021
Molecular FormulaC17H14F2O3
Molecular Weight304.29 g/mol
Exact Mass304.09
IUPAC Name(2-butanoyl-4,6-difluorophenyl) benzoate
SMILESCCCC(=O)c1cc(F)cc(F)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H14F2O3/c1-2-6-15(20)13-9-12(18)10-14(19)16(13)22-17(21)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
InChIKeyRMERVHSHXUUADV-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057
(5-bromo-2-butanoylphenyl) benzoate
CID 141249988
(3-butanoylphenyl) benzoate
CID 141249962
1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate
CID 123299403
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
(3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate
CID 10407642
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
(2,4,6-tribromophenyl) benzoate
CID 13070430

Frequently Asked Questions

What is the IUPAC name of (2-butanoyl-4,6-difluorophenyl) benzoate?
The IUPAC name of (2-butanoyl-4,6-difluorophenyl) benzoate (CID 141250021) is (2-butanoyl-4,6-difluorophenyl) benzoate.
What is the SMILES notation for (2-butanoyl-4,6-difluorophenyl) benzoate?
The canonical SMILES for (2-butanoyl-4,6-difluorophenyl) benzoate is CCCC(=O)c1cc(F)cc(F)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-butanoyl-4,6-difluorophenyl) benzoate?
The InChIKey is RMERVHSHXUUADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3/c1-2-6-15(20)13-9-12(18)10-14(19)16(13)22-17(21)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3.
What are the key properties of (2-butanoyl-4,6-difluorophenyl) benzoate?
(2-butanoyl-4,6-difluorophenyl) benzoate has a molecular weight of 304.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyl-4,6-difluorophenyl) benzoate is sourced from PubChem (CID 141250021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).