[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate

C17H14FNO5 — CID 8590041

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14FNO5/c1-11-5-6-13(9-15(11)19(22)23)16(20)10-24-17(21)8-12-3-2-4-14(18)7-12/h2-7,9H,8,10H2,1H3
InChIKeyOAQXNXNHIYJTBG-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.01
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate (PubChem CID 8590041) has the molecular formula C17H14FNO5 and a molecular weight of 331.30 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
PubChem CID8590041
Molecular FormulaC17H14FNO5
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14FNO5/c1-11-5-6-13(9-15(11)19(22)23)16(20)10-24-17(21)8-12-3-2-4-14(18)7-12/h2-7,9H,8,10H2,1H3
InChIKeyOAQXNXNHIYJTBG-UHFFFAOYSA-N
XLogP3.01
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.01
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

2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079352
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821890
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7795147

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate (CID 8590041) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate is Cc1ccc(C(=O)COC(=O)Cc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The InChIKey is OAQXNXNHIYJTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5/c1-11-5-6-13(9-15(11)19(22)23)16(20)10-24-17(21)8-12-3-2-4-14(18)7-12/h2-7,9H,8,10H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate has a molecular weight of 331.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 8590041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).