3-(4-benzoyl-2-nitrophenoxy)benzaldehyde

C20H13NO5 — CID 9281409

IUPAC3-(4-benzoyl-2-nitrophenoxy)benzaldehyde
SMILESO=Cc1cccc(Oc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H13NO5/c22-13-14-5-4-8-17(11-14)26-19-10-9-16(12-18(19)21(24)25)20(23)15-6-2-1-3-7-15/h1-13H
InChIKeyQYSCYHUEWJHWSG-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.43
Rot. Bonds6

About 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde

3-(4-benzoyl-2-nitrophenoxy)benzaldehyde (PubChem CID 9281409) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name3-(4-benzoyl-2-nitrophenoxy)benzaldehyde
PubChem CID9281409
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name3-(4-benzoyl-2-nitrophenoxy)benzaldehyde
SMILESO=Cc1cccc(Oc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H13NO5/c22-13-14-5-4-8-17(11-14)26-19-10-9-16(12-18(19)21(24)25)20(23)15-6-2-1-3-7-15/h1-13H
InChIKeyQYSCYHUEWJHWSG-UHFFFAOYSA-N
XLogP4.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
N-[3-(4-benzoyl-2-nitrophenoxy)phenyl]acetamide
CID 40628670
(4-naphthalen-1-yloxy-3-nitrophenyl)-phenylmethanone
CID 1336772
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
CID 9112236
3-(5-chloro-2-nitrophenoxy)benzaldehyde
CID 63944247
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone
CID 18197474
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
CID 139816675
2-(3-formylphenoxy)benzoic acid
CID 87842152
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
CID 9112726

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde?
The IUPAC name of 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde (CID 9281409) is 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde?
The canonical SMILES for 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde is O=Cc1cccc(Oc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde?
The InChIKey is QYSCYHUEWJHWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c22-13-14-5-4-8-17(11-14)26-19-10-9-16(12-18(19)21(24)25)20(23)15-6-2-1-3-7-15/h1-13H.
What are the key properties of 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde?
3-(4-benzoyl-2-nitrophenoxy)benzaldehyde has a molecular weight of 347.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoyl-2-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 9281409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).