[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate

C17H12FNO7 — CID 21459118

IUPAC[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C17H12FNO7/c1-9(20)25-15-8-11(16(22)12-5-3-4-6-13(12)18)7-14(19(23)24)17(15)26-10(2)21/h3-8H,1-2H3
InChIKeyGRHFNDZMSUMFNZ-UHFFFAOYSA-N
MW361.28 g/mol
LogP2.82
Rot. Bonds5

About [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate

[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate (PubChem CID 21459118) has the molecular formula C17H12FNO7 and a molecular weight of 361.28 g/mol. Its IUPAC name is [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate
PubChem CID21459118
Molecular FormulaC17H12FNO7
Molecular Weight361.28 g/mol
Exact Mass361.06
IUPAC Name[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C17H12FNO7/c1-9(20)25-15-8-11(16(22)12-5-3-4-6-13(12)18)7-14(19(23)24)17(15)26-10(2)21/h3-8H,1-2H3
InChIKeyGRHFNDZMSUMFNZ-UHFFFAOYSA-N
XLogP2.82
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
CID 159731830
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
(3-chloro-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone
CID 62502800
ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate
CID 165120795
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate?
The IUPAC name of [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate (CID 21459118) is [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate.
What is the SMILES notation for [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate?
The canonical SMILES for [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate is CC(=O)Oc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate?
The InChIKey is GRHFNDZMSUMFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO7/c1-9(20)25-15-8-11(16(22)12-5-3-4-6-13(12)18)7-14(19(23)24)17(15)26-10(2)21/h3-8H,1-2H3.
What are the key properties of [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate?
[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate has a molecular weight of 361.28 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate is sourced from PubChem (CID 21459118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).