[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate

C18H17FO4 — CID 177399488

IUPAC[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate
SMILESCC(C)OC(=O)[C@@H](OC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FO4/c1-12(2)22-18(21)16(13-8-10-15(19)11-9-13)23-17(20)14-6-4-3-5-7-14/h3-12,16H,1-2H3/t16-/m0/s1
InChIKeySGGAVFPZJKVXLJ-INIZCTEOSA-N
MW316.33 g/mol
LogP3.68
Rot. Bonds5

About [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate

[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate (PubChem CID 177399488) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate
PubChem CID177399488
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate
SMILESCC(C)OC(=O)[C@@H](OC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FO4/c1-12(2)22-18(21)16(13-8-10-15(19)11-9-13)23-17(20)14-6-4-3-5-7-14/h3-12,16H,1-2H3/t16-/m0/s1
InChIKeySGGAVFPZJKVXLJ-INIZCTEOSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
(2-oxo-2-phenoxy-1-phenylethyl) benzoate
CID 57212874
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[(1R)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 41332962
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
1-phenylethyl benzoate
CID 174857426
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate
CID 175385825
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
propan-2-yl 4-benzoyloxybenzoate
CID 17160844

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate (CID 177399488) is [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate is CC(C)OC(=O)[C@@H](OC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate?
The InChIKey is SGGAVFPZJKVXLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17FO4/c1-12(2)22-18(21)16(13-8-10-15(19)11-9-13)23-17(20)14-6-4-3-5-7-14/h3-12,16H,1-2H3/t16-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate?
[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate has a molecular weight of 316.33 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate is sourced from PubChem (CID 177399488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).