(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

C24H17Cl2NO4 — CID 4588332

IUPAC(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C24H17Cl2NO4/c25-12-3-8-19(18(26)9-12)31-24(30)11-1-4-13(5-2-11)27-22(28)20-14-6-7-15(17-10-16(14)17)21(20)23(27)29/h1-9,14-17,20-21H,10H2
InChIKeyZQBZMNACHTUZKX-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.77
Rot. Bonds3

About (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (PubChem CID 4588332) has the molecular formula C24H17Cl2NO4 and a molecular weight of 454.31 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
PubChem CID4588332
Molecular FormulaC24H17Cl2NO4
Molecular Weight454.31 g/mol
Exact Mass453.05
IUPAC Name(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C24H17Cl2NO4/c25-12-3-8-19(18(26)9-12)31-24(30)11-1-4-13(5-2-11)27-22(28)20-14-6-7-15(17-10-16(14)17)21(20)23(27)29/h1-9,14-17,20-21H,10H2
InChIKeyZQBZMNACHTUZKX-UHFFFAOYSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl) 3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98278366
(1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720940
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 21311336
(4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98284570
N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98284526
N-(2,4-dichlorophenyl)-4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124712826
(4-chloro-3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3303950
(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6567421
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
[4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124715442
[3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2,4-dichlorobenzoate
CID 124712515
(1R,2R,6R,7R,8S,10R)-4-(3,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99723681

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The IUPAC name of (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (CID 4588332) is (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The canonical SMILES for (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1.
What is the InChIKey of (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The InChIKey is ZQBZMNACHTUZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO4/c25-12-3-8-19(18(26)9-12)31-24(30)11-1-4-13(5-2-11)27-22(28)20-14-6-7-15(17-10-16(14)17)21(20)23(27)29/h1-9,14-17,20-21H,10H2.
What are the key properties of (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate has a molecular weight of 454.31 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is sourced from PubChem (CID 4588332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).