4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C26H19Cl2NO4 — CID 170153706

IUPAC4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1OC1c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C26H19Cl2NO4/c27-18-8-3-12(9-19(18)28)22(30)24-23(33-24)11-1-4-13(5-2-11)29-25(31)20-14-6-7-15(17-10-16(14)17)21(20)26(29)32/h1-9,14-17,20-21,23-24H,10H2
InChIKeyQRCGILVTUWIHAA-UHFFFAOYSA-N
MW480.35 g/mol
LogP4.87
Rot. Bonds4

About 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 170153706) has the molecular formula C26H19Cl2NO4 and a molecular weight of 480.35 g/mol. Its IUPAC name is 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID170153706
Molecular FormulaC26H19Cl2NO4
Molecular Weight480.35 g/mol
Exact Mass479.07
IUPAC Name4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1OC1c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C26H19Cl2NO4/c27-18-8-3-12(9-19(18)28)22(30)24-23(33-24)11-1-4-13(5-2-11)29-25(31)20-14-6-7-15(17-10-16(14)17)21(20)26(29)32/h1-9,14-17,20-21,23-24H,10H2
InChIKeyQRCGILVTUWIHAA-UHFFFAOYSA-N
XLogP4.87
TPSA66.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 170153706) is 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(c1ccc(Cl)c(Cl)c1)C1OC1c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1.
What is the InChIKey of 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is QRCGILVTUWIHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2NO4/c27-18-8-3-12(9-19(18)28)22(30)24-23(33-24)11-1-4-13(5-2-11)29-25(31)20-14-6-7-15(17-10-16(14)17)21(20)26(29)32/h1-9,14-17,20-21,23-24H,10H2.
What are the key properties of 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 480.35 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,4-dichlorobenzoyl)oxiran-2-yl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 170153706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).