[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

C16H11ClFNO5 — CID 7813597

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO5/c1-9(15(20)10-2-4-11(18)5-3-10)24-16(21)13-8-12(19(22)23)6-7-14(13)17/h2-9H,1H3/t9-/m1/s1
InChIKeyKGBGDYZEQMCFQU-SECBINFHSA-N
MW351.72 g/mol
LogP3.82
Rot. Bonds5

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 7813597) has the molecular formula C16H11ClFNO5 and a molecular weight of 351.72 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID7813597
Molecular FormulaC16H11ClFNO5
Molecular Weight351.72 g/mol
Exact Mass351.03
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO5/c1-9(15(20)10-2-4-11(18)5-3-10)24-16(21)13-8-12(19(22)23)6-7-14(13)17/h2-9H,1H3/t9-/m1/s1
InChIKeyKGBGDYZEQMCFQU-SECBINFHSA-N
XLogP3.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (CID 7813597) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is KGBGDYZEQMCFQU-SECBINFHSA-N. The full InChI is InChI=1S/C16H11ClFNO5/c1-9(15(20)10-2-4-11(18)5-3-10)24-16(21)13-8-12(19(22)23)6-7-14(13)17/h2-9H,1H3/t9-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 351.72 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).