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

C25H23NO4 — CID 58252772

IUPAC[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc(C)c1C
InChIInChI=1S/C25H23NO4/c1-13-10-18(11-14(2)15(13)3)25(29)30-20-8-6-19(7-9-20)26-23(27)21-16-4-5-17(12-16)22(21)24(26)28/h4-11,16-17,21-22H,12H2,1-3H3
InChIKeyBHPQVFUSVFZNBK-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.14
Rot. Bonds3

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

[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate (PubChem CID 58252772) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate.

Molecular Properties

Compound Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate
PubChem CID58252772
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc(C)c1C
InChIInChI=1S/C25H23NO4/c1-13-10-18(11-14(2)15(13)3)25(29)30-20-8-6-19(7-9-20)26-23(27)21-16-4-5-17(12-16)22(21)24(26)28/h4-11,16-17,21-22H,12H2,1-3H3
InChIKeyBHPQVFUSVFZNBK-UHFFFAOYSA-N
XLogP4.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.14
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
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate
CID 58252775
[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
(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4519230
[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
[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
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
(4-phenylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2938949
(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-nitrophenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306574
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-(2-methylbutan-2-yl)phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3909571

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate?
The IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate (CID 58252772) is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate.
What is the SMILES notation for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate?
The canonical SMILES for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate is Cc1cc(C(=O)Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc(C)c1C.
What is the InChIKey of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate?
The InChIKey is BHPQVFUSVFZNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-13-10-18(11-14(2)15(13)3)25(29)30-20-8-6-19(7-9-20)26-23(27)21-16-4-5-17(12-16)22(21)24(26)28/h4-11,16-17,21-22H,12H2,1-3H3.
What are the key properties of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate?
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate has a molecular weight of 401.46 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 58252772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).