[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C22H14ClNO6 — CID 2491125

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1cccc(Cl)c1
InChIInChI=1S/C22H14ClNO6/c23-15-4-1-3-13(9-15)19(25)12-30-22(28)14-6-7-17-18(10-14)21(27)24(20(17)26)11-16-5-2-8-29-16/h1-10H,11-12H2
InChIKeyROQIFYMXANJLSK-UHFFFAOYSA-N
MW423.81 g/mol
LogP3.77
Rot. Bonds6

About [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2491125) has the molecular formula C22H14ClNO6 and a molecular weight of 423.81 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2491125
Molecular FormulaC22H14ClNO6
Molecular Weight423.81 g/mol
Exact Mass423.05
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1cccc(Cl)c1
InChIInChI=1S/C22H14ClNO6/c23-15-4-1-3-13(9-15)19(25)12-30-22(28)14-6-7-17-18(10-14)21(27)24(20(17)26)11-16-5-2-8-29-16/h1-10H,11-12H2
InChIKeyROQIFYMXANJLSK-UHFFFAOYSA-N
XLogP3.77
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2674496
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668
[2-(3-acetylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490951
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491136
(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 55828982
[2-(4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490989
[2-(benzylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2500126
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511157
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 2491125) is [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ROQIFYMXANJLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO6/c23-15-4-1-3-13(9-15)19(25)12-30-22(28)14-6-7-17-18(10-14)21(27)24(20(17)26)11-16-5-2-8-29-16/h1-10H,11-12H2.
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 423.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2491125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).