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

C25H19NO5 — CID 5096613

IUPAC(4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESO=Cc1ccc(OC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)cc1
InChIInChI=1S/C25H19NO5/c27-12-13-1-7-16(8-2-13)31-25(30)14-3-5-15(6-4-14)26-23(28)21-17-9-10-18(20-11-19(17)20)22(21)24(26)29/h1-10,12,17-22H,11H2
InChIKeyVFBIPGBKNXVZSJ-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.28
Rot. Bonds4

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

(4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (PubChem CID 5096613) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.

Molecular Properties

Compound Name(4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
PubChem CID5096613
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name(4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESO=Cc1ccc(OC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)cc1
InChIInChI=1S/C25H19NO5/c27-12-13-1-7-16(8-2-13)31-25(30)14-3-5-15(6-4-14)26-23(28)21-17-9-10-18(20-11-19(17)20)22(21)24(26)29/h1-10,12,17-22H,11H2
InChIKeyVFBIPGBKNXVZSJ-UHFFFAOYSA-N
XLogP3.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(4-formylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98284485
[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
(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3696891
(4-methoxycarbonylphenyl) 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124719815
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-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
(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
[3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 98279349
(4-phenylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98367068
(4-ethylphenyl) 3-[(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 98284589
(4-tert-butylphenyl) 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124717398
(4-ethylphenyl) 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124714128

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The IUPAC name of (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (CID 5096613) is (4-formylphenyl) 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 (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The canonical SMILES for (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is O=Cc1ccc(OC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)cc1.
What is the InChIKey of (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The InChIKey is VFBIPGBKNXVZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c27-12-13-1-7-16(8-2-13)31-25(30)14-3-5-15(6-4-14)26-23(28)21-17-9-10-18(20-11-19(17)20)22(21)24(26)29/h1-10,12,17-22H,11H2.
What are the key properties of (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
(4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate has a molecular weight of 413.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is sourced from PubChem (CID 5096613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).