1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one

C24H22N4O6 — CID 100817189

IUPAC1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
SMILESO=C(CCNc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22N4O6/c29-23(17-3-1-5-21(15-17)27(31)32)11-13-25-19-7-9-20(10-8-19)26-14-12-24(30)18-4-2-6-22(16-18)28(33)34/h1-10,15-16,25-26H,11-14H2
InChIKeyDWKQWVPQEGTSQJ-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.87
Rot. Bonds12

About 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one

1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one (PubChem CID 100817189) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
PubChem CID100817189
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
SMILESO=C(CCNc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22N4O6/c29-23(17-3-1-5-21(15-17)27(31)32)11-13-25-19-7-9-20(10-8-19)26-14-12-24(30)18-4-2-6-22(16-18)28(33)34/h1-10,15-16,25-26H,11-14H2
InChIKeyDWKQWVPQEGTSQJ-UHFFFAOYSA-N
XLogP4.87
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
CID 4087773
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
3-(3-nitroanilino)propanoic acid
CID 3428930
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
1-(3-nitrophenyl)hexan-1-one
CID 12026868
3-(3-nitroanilino)propanamide
CID 21238871
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one
CID 110177834
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one?
The IUPAC name of 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one (CID 100817189) is 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one?
The canonical SMILES for 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one is O=C(CCNc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one?
The InChIKey is DWKQWVPQEGTSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6/c29-23(17-3-1-5-21(15-17)27(31)32)11-13-25-19-7-9-20(10-8-19)26-14-12-24(30)18-4-2-6-22(16-18)28(33)34/h1-10,15-16,25-26H,11-14H2.
What are the key properties of 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one?
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one has a molecular weight of 462.46 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one is sourced from PubChem (CID 100817189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).