[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

C24H16ClFN2O6 — CID 42980279

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H16ClFN2O6/c1-33-20-9-3-14(25)11-19(20)27-21(29)12-34-24(32)13-2-8-17-18(10-13)23(31)28(22(17)30)16-6-4-15(26)5-7-16/h2-11H,12H2,1H3,(H,27,29)
InChIKeyQNJCBEFXNKLFBA-UHFFFAOYSA-N
MW482.85 g/mol
LogP4.08
Rot. Bonds6

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

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42980279) has the molecular formula C24H16ClFN2O6 and a molecular weight of 482.85 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42980279
Molecular FormulaC24H16ClFN2O6
Molecular Weight482.85 g/mol
Exact Mass482.07
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H16ClFN2O6/c1-33-20-9-3-14(25)11-19(20)27-21(29)12-34-24(32)13-2-8-17-18(10-13)23(31)28(22(17)30)16-6-4-15(26)5-7-16/h2-11H,12H2,1H3,(H,27,29)
InChIKeyQNJCBEFXNKLFBA-UHFFFAOYSA-N
XLogP4.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967095
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2527399
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859587
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903222
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 18085341
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500646

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 42980279) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QNJCBEFXNKLFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O6/c1-33-20-9-3-14(25)11-19(20)27-21(29)12-34-24(32)13-2-8-17-18(10-13)23(31)28(22(17)30)16-6-4-15(26)5-7-16/h2-11H,12H2,1H3,(H,27,29).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 482.85 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42980279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).