[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate

C20H12FNO5 — CID 2713472

IUPAC[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12FNO5/c21-16-8-4-13(5-9-16)19(23)14-6-10-18(11-7-14)27-20(24)15-2-1-3-17(12-15)22(25)26/h1-12H
InChIKeySRAQZYCHFIDIDB-UHFFFAOYSA-N
MW365.32 g/mol
LogP4.18
Rot. Bonds5

About [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate

[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate (PubChem CID 2713472) has the molecular formula C20H12FNO5 and a molecular weight of 365.32 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
PubChem CID2713472
Molecular FormulaC20H12FNO5
Molecular Weight365.32 g/mol
Exact Mass365.07
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12FNO5/c21-16-8-4-13(5-9-16)19(23)14-6-10-18(11-7-14)27-20(24)15-2-1-3-17(12-15)22(25)26/h1-12H
InChIKeySRAQZYCHFIDIDB-UHFFFAOYSA-N
XLogP4.18
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 54.18
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
CID 3505533
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate (CID 2713472) is [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate is O=C(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate?
The InChIKey is SRAQZYCHFIDIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO5/c21-16-8-4-13(5-9-16)19(23)14-6-10-18(11-7-14)27-20(24)15-2-1-3-17(12-15)22(25)26/h1-12H.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate?
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate has a molecular weight of 365.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2713472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).