[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C23H19ClN2O7 — CID 1338007

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19ClN2O7/c24-18-9-7-13(11-19(18)26(31)32)20(27)12-33-23(30)14-6-8-16-17(10-14)22(29)25(21(16)28)15-4-2-1-3-5-15/h6-11,15H,1-5,12H2
InChIKeyUXTACTRHSXMCOF-UHFFFAOYSA-N
MW470.87 g/mol
LogP4.22
Rot. Bonds6

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1338007) has the molecular formula C23H19ClN2O7 and a molecular weight of 470.87 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID1338007
Molecular FormulaC23H19ClN2O7
Molecular Weight470.87 g/mol
Exact Mass470.09
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19ClN2O7/c24-18-9-7-13(11-19(18)26(31)32)20(27)12-33-23(30)14-6-8-16-17(10-14)22(29)25(21(16)28)15-4-2-1-3-5-15/h6-11,15H,1-5,12H2
InChIKeyUXTACTRHSXMCOF-UHFFFAOYSA-N
XLogP4.22
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 54.22
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-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179507
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179508
[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-chloro-4-cyanoanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 24671628
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 1338612
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 3112633

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 1338007) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UXTACTRHSXMCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7/c24-18-9-7-13(11-19(18)26(31)32)20(27)12-33-23(30)14-6-8-16-17(10-14)22(29)25(21(16)28)15-4-2-1-3-5-15/h6-11,15H,1-5,12H2.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 470.87 g/mol, XLogP of 4.22, 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] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1338007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).