4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C20H23NO2 — CID 4141666

IUPAC4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)cc1
InChIInChI=1S/C20H23NO2/c1-4-12-5-7-13(8-6-12)21-19(22)17-14-9-10-15(16(14)11(2)3)18(17)20(21)23/h5-8,14-15,17-18H,4,9-10H2,1-3H3
InChIKeyKVBGABCPGDWWLD-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.73
Rot. Bonds2

About 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 4141666) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID4141666
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)cc1
InChIInChI=1S/C20H23NO2/c1-4-12-5-7-13(8-6-12)21-19(22)17-14-9-10-15(16(14)11(2)3)18(17)20(21)23/h5-8,14-15,17-18H,4,9-10H2,1-3H3
InChIKeyKVBGABCPGDWWLD-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 4141666) is 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KVBGABCPGDWWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-4-12-5-7-13(8-6-12)21-19(22)17-14-9-10-15(16(14)11(2)3)18(17)20(21)23/h5-8,14-15,17-18H,4,9-10H2,1-3H3.
What are the key properties of 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 309.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 4141666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).