2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione

C29H23NO4 — CID 122386072

IUPAC2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
SMILESCc1ccc(C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H23NO4/c1-20-12-14-21(15-13-20)26(28(31)23-8-4-2-5-9-23)27(29(32)24-10-6-3-7-11-24)22-16-18-25(19-17-22)30(33)34/h2-19,26-27H,1H3
InChIKeyBXWNVXURAIMMDX-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.54
Rot. Bonds8

About 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione

2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione (PubChem CID 122386072) has the molecular formula C29H23NO4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
PubChem CID122386072
Molecular FormulaC29H23NO4
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
SMILESCc1ccc(C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H23NO4/c1-20-12-14-21(15-13-20)26(28(31)23-8-4-2-5-9-23)27(29(32)24-10-6-3-7-11-24)22-16-18-25(19-17-22)30(33)34/h2-19,26-27H,1H3
InChIKeyBXWNVXURAIMMDX-UHFFFAOYSA-N
XLogP6.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
(2R,3R)-1-(4-methylphenyl)-2,3-diphenylpentane-1,4-dione
CID 131847928
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
ethanol;1-methyl-4-nitrobenzene
CID 91088173
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione (CID 122386072) is 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione is Cc1ccc(C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is BXWNVXURAIMMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4/c1-20-12-14-21(15-13-20)26(28(31)23-8-4-2-5-9-23)27(29(32)24-10-6-3-7-11-24)22-16-18-25(19-17-22)30(33)34/h2-19,26-27H,1H3.
What are the key properties of 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione?
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 449.51 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 122386072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).