4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H27NO3 — CID 633081

IUPAC4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)c1
InChIInChI=1S/C25H27NO3/c1-14(2)20-11-4-15(3)12-21(20)29-19-9-7-18(8-10-19)26-24(27)22-16-5-6-17(13-16)23(22)25(26)28/h4,7-12,14,16-17,22-23H,5-6,13H2,1-3H3
InChIKeyNVFOBLYUWCPRGY-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.45
Rot. Bonds4

About 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 633081) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID633081
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)c1
InChIInChI=1S/C25H27NO3/c1-14(2)20-11-4-15(3)12-21(20)29-19-9-7-18(8-10-19)26-24(27)22-16-5-6-17(13-16)23(22)25(26)28/h4,7-12,14,16-17,22-23H,5-6,13H2,1-3H3
InChIKeyNVFOBLYUWCPRGY-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.45
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-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 633081) is 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)c1.
What is the InChIKey of 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NVFOBLYUWCPRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-14(2)20-11-4-15(3)12-21(20)29-19-9-7-18(8-10-19)26-24(27)22-16-5-6-17(13-16)23(22)25(26)28/h4,7-12,14,16-17,22-23H,5-6,13H2,1-3H3.
What are the key properties of 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 389.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 633081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).