[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

C30H24ClNO5 — CID 5108510

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C30H24ClNO5/c31-21-11-9-18(10-12-21)25(33)16-37-30(36)19-7-4-8-22(13-19)32-28(34)26-20-14-23(17-5-2-1-3-6-17)24(15-20)27(26)29(32)35/h1-13,20,23-24,26-27H,14-16H2
InChIKeyPHNWTVQQBNEZFO-UHFFFAOYSA-N
MW513.98 g/mol
LogP5.31
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 5108510) has the molecular formula C30H24ClNO5 and a molecular weight of 513.98 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID5108510
Molecular FormulaC30H24ClNO5
Molecular Weight513.98 g/mol
Exact Mass513.13
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C30H24ClNO5/c31-21-11-9-18(10-12-21)25(33)16-37-30(36)19-7-4-8-22(13-19)32-28(34)26-20-14-23(17-5-2-1-3-6-17)24(15-20)27(26)29(32)35/h1-13,20,23-24,26-27H,14-16H2
InChIKeyPHNWTVQQBNEZFO-UHFFFAOYSA-N
XLogP5.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate
CID 99665083
phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317
[4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 98107004
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183308
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808166
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808160
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280802
[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate
CID 124714507
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280836
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98319538
[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
[4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 124718418

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 5108510) is [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is O=C(COC(=O)c1cccc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is PHNWTVQQBNEZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO5/c31-21-11-9-18(10-12-21)25(33)16-37-30(36)19-7-4-8-22(13-19)32-28(34)26-20-14-23(17-5-2-1-3-6-17)24(15-20)27(26)29(32)35/h1-13,20,23-24,26-27H,14-16H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 513.98 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 5108510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).