4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C27H27NO3 — CID 2906227

IUPAC4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1
InChIInChI=1S/C27H27NO3/c1-14(2)18-9-4-15(3)12-23(18)31-17-7-5-16(6-8-17)28-26(29)24-19-10-11-20(22-13-21(19)22)25(24)27(28)30/h4-12,14,19-22,24-25H,13H2,1-3H3
InChIKeyVOVSFTFOXZXHLQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.47
Rot. Bonds4

About 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 2906227) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID2906227
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1
InChIInChI=1S/C27H27NO3/c1-14(2)18-9-4-15(3)12-23(18)31-17-7-5-16(6-8-17)28-26(29)24-19-10-11-20(22-13-21(19)22)25(24)27(28)30/h4-12,14,19-22,24-25H,13H2,1-3H3
InChIKeyVOVSFTFOXZXHLQ-UHFFFAOYSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 2906227) is 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1.
What is the InChIKey of 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is VOVSFTFOXZXHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-14(2)18-9-4-15(3)12-23(18)31-17-7-5-16(6-8-17)28-26(29)24-19-10-11-20(22-13-21(19)22)25(24)27(28)30/h4-12,14,19-22,24-25H,13H2,1-3H3.
What are the key properties of 4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 413.52 g/mol, XLogP of 5.47, 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-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 2906227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).