(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate

C23H14ClNO5 — CID 4010022

IUPAC(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(Cl)cc4)cc3C2=O)cc1
InChIInChI=1S/C23H14ClNO5/c1-13(26)14-2-7-17(8-3-14)25-21(27)19-11-4-15(12-20(19)22(25)28)23(29)30-18-9-5-16(24)6-10-18/h2-12H,1H3
InChIKeyFPCYCSATLLKMFM-UHFFFAOYSA-N
MW419.82 g/mol
LogP4.56
Rot. Bonds4

About (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate

(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4010022) has the molecular formula C23H14ClNO5 and a molecular weight of 419.82 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4010022
Molecular FormulaC23H14ClNO5
Molecular Weight419.82 g/mol
Exact Mass419.06
IUPAC Name(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(Cl)cc4)cc3C2=O)cc1
InChIInChI=1S/C23H14ClNO5/c1-13(26)14-2-7-17(8-3-14)25-21(27)19-11-4-15(12-20(19)22(25)28)23(29)30-18-9-5-16(24)6-10-18/h2-12H,1H3
InChIKeyFPCYCSATLLKMFM-UHFFFAOYSA-N
XLogP4.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159247499

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4010022) is (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(Cl)cc4)cc3C2=O)cc1.
What is the InChIKey of (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FPCYCSATLLKMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO5/c1-13(26)14-2-7-17(8-3-14)25-21(27)19-11-4-15(12-20(19)22(25)28)23(29)30-18-9-5-16(24)6-10-18/h2-12H,1H3.
What are the key properties of (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 419.82 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4010022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).