[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

C18H16ClFO3 — CID 7820545

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C18H16ClFO3/c1-10-7-8-11(2)13(9-10)17(21)12(3)23-18(22)16-14(19)5-4-6-15(16)20/h4-9,12H,1-3H3/t12-/m1/s1
InChIKeyPVQQFYYHFJAHPI-GFCCVEGCSA-N
MW334.77 g/mol
LogP4.52
Rot. Bonds4

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7820545) has the molecular formula C18H16ClFO3 and a molecular weight of 334.77 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7820545
Molecular FormulaC18H16ClFO3
Molecular Weight334.77 g/mol
Exact Mass334.08
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C18H16ClFO3/c1-10-7-8-11(2)13(9-10)17(21)12(3)23-18(22)16-14(19)5-4-6-15(16)20/h4-9,12H,1-3H3/t12-/m1/s1
InChIKeyPVQQFYYHFJAHPI-GFCCVEGCSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2100431
1-(2,5-dimethylphenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412979
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820398
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 8821050
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820601
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765219
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820581
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950058
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504051
propan-2-yl 2,6-dichlorobenzoate
CID 22149751

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 7820545) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is Cc1ccc(C)c(C(=O)[C@@H](C)OC(=O)c2c(F)cccc2Cl)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is PVQQFYYHFJAHPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16ClFO3/c1-10-7-8-11(2)13(9-10)17(21)12(3)23-18(22)16-14(19)5-4-6-15(16)20/h4-9,12H,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 334.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).