[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate

C23H18ClNO3 — CID 4110956

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2Cc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO3/c24-20-9-5-16(6-10-20)22(26)15-28-23(27)17-7-11-21(12-8-17)25-13-18-3-1-2-4-19(18)14-25/h1-12H,13-15H2
InChIKeyJEORYZFRJOAWPK-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.90
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate (PubChem CID 4110956) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate
PubChem CID4110956
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2Cc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO3/c24-20-9-5-16(6-10-20)22(26)15-28-23(27)17-7-11-21(12-8-17)25-13-18-3-1-2-4-19(18)14-25/h1-12H,13-15H2
InChIKeyJEORYZFRJOAWPK-UHFFFAOYSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099158
[2-(4-chlorophenyl)-2-oxoethyl] 6-(4-chlorobenzoyl)oxynaphthalene-2-carboxylate
CID 587367
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880444
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98183299
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
phenacyl 4-aminobenzoate
CID 781350
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate (CID 4110956) is [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2Cc3ccccc3C2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate?
The InChIKey is JEORYZFRJOAWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3/c24-20-9-5-16(6-10-20)22(26)15-28-23(27)17-7-11-21(12-8-17)25-13-18-3-1-2-4-19(18)14-25/h1-12H,13-15H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate has a molecular weight of 391.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate is sourced from PubChem (CID 4110956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).