(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

C24H21NO4 — CID 4519230

IUPAC(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c1
InChIInChI=1S/C24H21NO4/c1-13-9-14(2)11-19(10-13)29-24(28)15-5-7-18(8-6-15)25-22(26)20-16-3-4-17(12-16)21(20)23(25)27/h3-11,16-17,20-21H,12H2,1-2H3
InChIKeyRJGHYKRQCUKQIV-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.83
Rot. Bonds3

About (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 4519230) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
PubChem CID4519230
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c1
InChIInChI=1S/C24H21NO4/c1-13-9-14(2)11-19(10-13)29-24(28)15-5-7-18(8-6-15)25-22(26)20-16-3-4-17(12-16)21(20)23(25)27/h3-11,16-17,20-21H,12H2,1-2H3
InChIKeyRJGHYKRQCUKQIV-UHFFFAOYSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98330293
(3,5-dimethylphenyl) 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98259417
(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 1303939
[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate;ethane
CID 159240613
[6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 58445027
(1R,2S,6R,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7298113
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate
CID 58252772
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
(4-phenylphenyl) 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124717694
(4-phenylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2938949
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate
CID 58252775
(4-nitrophenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306574

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The IUPAC name of (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 4519230) is (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The canonical SMILES for (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is Cc1cc(C)cc(OC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The InChIKey is RJGHYKRQCUKQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-13-9-14(2)11-19(10-13)29-24(28)15-5-7-18(8-6-15)25-22(26)20-16-3-4-17(12-16)21(20)23(25)27/h3-11,16-17,20-21H,12H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 4519230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).