1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone

C28H20N2O6 — CID 159718467

IUPAC1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
SMILESO=C(Cc1ccc(-c2ccc(CC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H20N2O6/c31-27(23-9-13-25(14-10-23)29(33)34)17-19-1-5-21(6-2-19)22-7-3-20(4-8-22)18-28(32)24-11-15-26(16-12-24)30(35)36/h1-16H,17-18H2
InChIKeyBKADCBJGRFVLBA-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.02
Rot. Bonds9

About 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone

1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone (PubChem CID 159718467) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
PubChem CID159718467
Molecular FormulaC28H20N2O6
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
SMILESO=C(Cc1ccc(-c2ccc(CC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H20N2O6/c31-27(23-9-13-25(14-10-23)29(33)34)17-19-1-5-21(6-2-19)22-7-3-20(4-8-22)18-28(32)24-11-15-26(16-12-24)30(35)36/h1-16H,17-18H2
InChIKeyBKADCBJGRFVLBA-UHFFFAOYSA-N
XLogP6.02
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone
CID 107980624
potassium 2-(4-nitrophenyl)acetate
CID 15261201
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 23820536
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone (CID 159718467) is 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone is O=C(Cc1ccc(-c2ccc(CC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone?
The InChIKey is BKADCBJGRFVLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6/c31-27(23-9-13-25(14-10-23)29(33)34)17-19-1-5-21(6-2-19)22-7-3-20(4-8-22)18-28(32)24-11-15-26(16-12-24)30(35)36/h1-16H,17-18H2.
What are the key properties of 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone?
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone has a molecular weight of 480.48 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 159718467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).