1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione

C22H23N3O4 — CID 67066297

IUPAC1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(C)c1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)17-12-16(5-4-15-6-8-18(9-7-15)25(28)29)13-19(14-17)24-11-10-20(26)23-21(24)27/h4-9,12-14H,10-11H2,1-3H3,(H,23,26,27)
InChIKeyUXVJNJXNFTVINO-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.51
Rot. Bonds4

About 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione

1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 67066297) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID67066297
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(C)c1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)17-12-16(5-4-15-6-8-18(9-7-15)25(28)29)13-19(14-17)24-11-10-20(26)23-21(24)27/h4-9,12-14H,10-11H2,1-3H3,(H,23,26,27)
InChIKeyUXVJNJXNFTVINO-UHFFFAOYSA-N
XLogP4.51
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione (CID 67066297) is 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione is CC(C)(C)c1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(N2CCC(=O)NC2=O)c1.
What is the InChIKey of 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is UXVJNJXNFTVINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2,3)17-12-16(5-4-15-6-8-18(9-7-15)25(28)29)13-19(14-17)24-11-10-20(26)23-21(24)27/h4-9,12-14H,10-11H2,1-3H3,(H,23,26,27).
What are the key properties of 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione?
1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 393.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 67066297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).