3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide

C22H18N2O5 — CID 9112726

IUPAC3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
SMILESCC(=O)c1ccc(Oc2cccc(C(=O)NCc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O5/c1-15(25)17-10-11-21(20(13-17)24(27)28)29-19-9-5-8-18(12-19)22(26)23-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,23,26)
InChIKeyKLAWVCYTMYMAOR-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.52
Rot. Bonds7

About 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide

3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide (PubChem CID 9112726) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide.

Molecular Properties

Compound Name3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
PubChem CID9112726
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
SMILESCC(=O)c1ccc(Oc2cccc(C(=O)NCc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O5/c1-15(25)17-10-11-21(20(13-17)24(27)28)29-19-9-5-8-18(12-19)22(26)23-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,23,26)
InChIKeyKLAWVCYTMYMAOR-UHFFFAOYSA-N
XLogP4.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
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

1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
N-[3-(4-benzoyl-2-nitrophenoxy)phenyl]acetamide
CID 40628670
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
N-benzyl-3-nitro(11C)benzamide
CID 71606846
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
CID 9108631
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide?
The IUPAC name of 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide (CID 9112726) is 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide.
What is the SMILES notation for 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide?
The canonical SMILES for 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide is CC(=O)c1ccc(Oc2cccc(C(=O)NCc3ccccc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide?
The InChIKey is KLAWVCYTMYMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-15(25)17-10-11-21(20(13-17)24(27)28)29-19-9-5-8-18(12-19)22(26)23-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,23,26).
What are the key properties of 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide?
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide has a molecular weight of 390.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide is sourced from PubChem (CID 9112726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).