[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate

C32H24N2O8 — CID 100810045

IUPAC[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H24N2O8/c35-27(17-4-8-21(9-5-17)42-22-10-6-19(7-11-22)34(39)40)16-41-32(38)18-2-1-3-20(14-18)33-30(36)28-23-12-13-24(26-15-25(23)26)29(28)31(33)37/h1-14,23-26,28-29H,15-16H2/t23-,24-,25-,26+,28-,29+/m1/s1
InChIKeyIBFFTUIKNDZGRC-HITNAYAXSA-N
MW564.55 g/mol
LogP4.98
Rot. Bonds8

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (PubChem CID 100810045) has the molecular formula C32H24N2O8 and a molecular weight of 564.55 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
PubChem CID100810045
Molecular FormulaC32H24N2O8
Molecular Weight564.55 g/mol
Exact Mass564.15
IUPAC Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H24N2O8/c35-27(17-4-8-21(9-5-17)42-22-10-6-19(7-11-22)34(39)40)16-41-32(38)18-2-1-3-20(14-18)33-30(36)28-23-12-13-24(26-15-25(23)26)29(28)31(33)37/h1-14,23-26,28-29H,15-16H2/t23-,24-,25-,26+,28-,29+/m1/s1
InChIKeyIBFFTUIKNDZGRC-HITNAYAXSA-N
XLogP4.98
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98277934
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135897
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135900
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(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 98278344
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(1R,2R,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98127033
[2-oxo-2-(4-phenylphenyl)ethyl] 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 124717098
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98253984
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 100810031
[2-(3,4-dimethylphenyl)-2-oxoethyl] 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 98136339
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98278301
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(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 124723084

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (CID 100810045) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-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-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The InChIKey is IBFFTUIKNDZGRC-HITNAYAXSA-N. The full InChI is InChI=1S/C32H24N2O8/c35-27(17-4-8-21(9-5-17)42-22-10-6-19(7-11-22)34(39)40)16-41-32(38)18-2-1-3-20(14-18)33-30(36)28-23-12-13-24(26-15-25(23)26)29(28)31(33)37/h1-14,23-26,28-29H,15-16H2/t23-,24-,25-,26+,28-,29+/m1/s1.
What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate has a molecular weight of 564.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is sourced from PubChem (CID 100810045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).