[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate

C24H19N3O7 — CID 25267894

IUPAC[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate
SMILESO=C(O[C@H]1C=C[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O7/c28-21-14-15-25(24(31)26(21)22(29)16-4-2-1-3-5-16)18-10-12-20(13-11-18)34-23(30)17-6-8-19(9-7-17)27(32)33/h1-10,12,14-15,18,20H,11,13H2/t18-,20+/m1/s1
InChIKeyRAICTNOLTOHQKS-QUCCMNQESA-N
MW461.43 g/mol
LogP2.72
Rot. Bonds5

About [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate

[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate (PubChem CID 25267894) has the molecular formula C24H19N3O7 and a molecular weight of 461.43 g/mol. Its IUPAC name is [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate
PubChem CID25267894
Molecular FormulaC24H19N3O7
Molecular Weight461.43 g/mol
Exact Mass461.12
IUPAC Name[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate
SMILESO=C(O[C@H]1C=C[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O7/c28-21-14-15-25(24(31)26(21)22(29)16-4-2-1-3-5-16)18-10-12-20(13-11-18)34-23(30)17-6-8-19(9-7-17)27(32)33/h1-10,12,14-15,18,20H,11,13H2/t18-,20+/m1/s1
InChIKeyRAICTNOLTOHQKS-QUCCMNQESA-N
XLogP2.72
TPSA130.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
[4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate
CID 90667181
[(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate
CID 25171691
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate
CID 11037840
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate
CID 14403398
[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
CID 15419481
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione
CID 100999365
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate (CID 25267894) is [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate is O=C(O[C@H]1C=C[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate?
The InChIKey is RAICTNOLTOHQKS-QUCCMNQESA-N. The full InChI is InChI=1S/C24H19N3O7/c28-21-14-15-25(24(31)26(21)22(29)16-4-2-1-3-5-16)18-10-12-20(13-11-18)34-23(30)17-6-8-19(9-7-17)27(32)33/h1-10,12,14-15,18,20H,11,13H2/t18-,20+/m1/s1.
What are the key properties of [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate?
[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate has a molecular weight of 461.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 25267894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).