[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C24H20ClNO5 — CID 11880444

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h3-10,15-16,20-21H,1-2,11-12H2/t15-,16+,20-,21-/m0/s1
InChIKeyQRAHNFQZHBZFJQ-GQSCTRQFSA-N
MW437.88 g/mol
LogP3.92
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 11880444) has the molecular formula C24H20ClNO5 and a molecular weight of 437.88 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID11880444
Molecular FormulaC24H20ClNO5
Molecular Weight437.88 g/mol
Exact Mass437.10
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h3-10,15-16,20-21H,1-2,11-12H2/t15-,16+,20-,21-/m0/s1
InChIKeyQRAHNFQZHBZFJQ-GQSCTRQFSA-N
XLogP3.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.92
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

[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173911
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120530
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880442
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 6595650
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3518307
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214229
(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98143368
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98183299
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 98335637
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 11880444) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is QRAHNFQZHBZFJQ-GQSCTRQFSA-N. The full InChI is InChI=1S/C24H20ClNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h3-10,15-16,20-21H,1-2,11-12H2/t15-,16+,20-,21-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 437.88 g/mol, XLogP of 3.92, 5 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] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 11880444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).