2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone

C22H16FNO5 — CID 7795147

IUPAC2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16FNO5/c1-14-2-3-17(12-20(14)24(27)28)21(25)13-29-19-10-6-16(7-11-19)22(26)15-4-8-18(23)9-5-15/h2-12H,13H2,1H3
InChIKeyMQVFDULTCVOCJX-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone

2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 7795147) has the molecular formula C22H16FNO5 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID7795147
Molecular FormulaC22H16FNO5
Molecular Weight393.37 g/mol
Exact Mass393.10
IUPAC Name2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16FNO5/c1-14-2-3-17(12-20(14)24(27)28)21(25)13-29-19-10-6-16(7-11-19)22(26)15-4-8-18(23)9-5-15/h2-12H,13H2,1H3
InChIKeyMQVFDULTCVOCJX-UHFFFAOYSA-N
XLogP4.54
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.54
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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 94819249
2-(4-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 14970240
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590041
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824379
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone (CID 7795147) is 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is MQVFDULTCVOCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO5/c1-14-2-3-17(12-20(14)24(27)28)21(25)13-29-19-10-6-16(7-11-19)22(26)15-4-8-18(23)9-5-15/h2-12H,13H2,1H3.
What are the key properties of 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone?
2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 393.37 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 7795147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).