4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C29H27NO3 — CID 19644858

IUPAC4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)C4C5CC(c6ccccc6)C(C5)C4C3=O)cc2)c1C
InChIInChI=1S/C29H27NO3/c1-17-7-6-10-25(18(17)2)33-22-13-11-21(12-14-22)30-28(31)26-20-15-23(19-8-4-3-5-9-19)24(16-20)27(26)29(30)32/h3-14,20,23-24,26-27H,15-16H2,1-2H3
InChIKeyZMKHZWYCRDVTRU-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.02
Rot. Bonds4

About 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 19644858) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID19644858
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)C4C5CC(c6ccccc6)C(C5)C4C3=O)cc2)c1C
InChIInChI=1S/C29H27NO3/c1-17-7-6-10-25(18(17)2)33-22-13-11-21(12-14-22)30-28(31)26-20-15-23(19-8-4-3-5-9-19)24(16-20)27(26)29(30)32/h3-14,20,23-24,26-27H,15-16H2,1-2H3
InChIKeyZMKHZWYCRDVTRU-UHFFFAOYSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 19644858) is 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cccc(Oc2ccc(N3C(=O)C4C5CC(c6ccccc6)C(C5)C4C3=O)cc2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZMKHZWYCRDVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-17-7-6-10-25(18(17)2)33-22-13-11-21(12-14-22)30-28(31)26-20-15-23(19-8-4-3-5-9-19)24(16-20)27(26)29(30)32/h3-14,20,23-24,26-27H,15-16H2,1-2H3.
What are the key properties of 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 437.54 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 19644858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).