[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C24H21ClN2O7 — CID 2899358

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)C2C1
InChIInChI=1S/C24H21ClN2O7/c1-13-5-7-17-18(9-13)23(30)26(22(17)29)16-4-2-3-15(10-16)24(31)34-12-21(28)14-6-8-19(25)20(11-14)27(32)33/h2-4,6,8,10-11,13,17-18H,5,7,9,12H2,1H3
InChIKeyOWFNTBBKSTWTDP-UHFFFAOYSA-N
MW484.89 g/mol
LogP4.21
Rot. Bonds6

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 2899358) has the molecular formula C24H21ClN2O7 and a molecular weight of 484.89 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID2899358
Molecular FormulaC24H21ClN2O7
Molecular Weight484.89 g/mol
Exact Mass484.10
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)C2C1
InChIInChI=1S/C24H21ClN2O7/c1-13-5-7-17-18(9-13)23(30)26(22(17)29)16-4-2-3-15(10-16)24(31)34-12-21(28)14-6-8-19(25)20(11-14)27(32)33/h2-4,6,8,10-11,13,17-18H,5,7,9,12H2,1H3
InChIKeyOWFNTBBKSTWTDP-UHFFFAOYSA-N
XLogP4.21
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1337024
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92538814
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98278655
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 40735772
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339685
phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6567336
phenacyl 3-[(3aR,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98164798
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98106707

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of [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) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is CC1CCC2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)C2C1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is OWFNTBBKSTWTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O7/c1-13-5-7-17-18(9-13)23(30)26(22(17)29)16-4-2-3-15(10-16)24(31)34-12-21(28)14-6-8-19(25)20(11-14)27(32)33/h2-4,6,8,10-11,13,17-18H,5,7,9,12H2,1H3.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 484.89 g/mol, XLogP of 4.21, 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] 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2899358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).