[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C23H17ClN2O7 — CID 1337024

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN2O7/c24-18-10-7-14(11-19(18)26(31)32)20(27)12-33-23(30)13-5-8-15(9-6-13)25-21(28)16-3-1-2-4-17(16)22(25)29/h1-2,5-11,16-17H,3-4,12H2/t16-,17-/m1/s1
InChIKeyFVQDLLPHDLECLK-IAGOWNOFSA-N
MW468.85 g/mol
LogP3.74
Rot. Bonds6

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 1337024) has the molecular formula C23H17ClN2O7 and a molecular weight of 468.85 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID1337024
Molecular FormulaC23H17ClN2O7
Molecular Weight468.85 g/mol
Exact Mass468.07
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN2O7/c24-18-10-7-14(11-19(18)26(31)32)20(27)12-33-23(30)13-5-8-15(9-6-13)25-21(28)16-3-1-2-4-17(16)22(25)29/h1-2,5-11,16-17H,3-4,12H2/t16-,17-/m1/s1
InChIKeyFVQDLLPHDLECLK-IAGOWNOFSA-N
XLogP3.74
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-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-(3-nitrophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1142560
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2899358
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3470948
(3,3-dimethyl-2-oxobutyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1214266
(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126182377
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4695032
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98140341
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1338007
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4116605

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 1337024) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is FVQDLLPHDLECLK-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H17ClN2O7/c24-18-10-7-14(11-19(18)26(31)32)20(27)12-33-23(30)13-5-8-15(9-6-13)25-21(28)16-3-1-2-4-17(16)22(25)29/h1-2,5-11,16-17H,3-4,12H2/t16-,17-/m1/s1.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 468.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 1337024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).