(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate

C23H16N2O5 — CID 19132744

IUPAC(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C23H16N2O5/c1-14(26)24-16-8-10-18(11-9-16)30-23(29)15-7-12-19-20(13-15)22(28)25(21(19)27)17-5-3-2-4-6-17/h2-13H,1H3,(H,24,26)
InChIKeyNLXANVOMGYCYAW-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.66
Rot. Bonds4

About (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate

(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate (PubChem CID 19132744) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
PubChem CID19132744
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C23H16N2O5/c1-14(26)24-16-8-10-18(11-9-16)30-23(29)15-7-12-19-20(13-15)22(28)25(21(19)27)17-5-3-2-4-6-17/h2-13H,1H3,(H,24,26)
InChIKeyNLXANVOMGYCYAW-UHFFFAOYSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
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-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2549256
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55304990
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4239249
N-(3,4-dichlorophenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1350530
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The IUPAC name of (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate (CID 19132744) is (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate is CC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The InChIKey is NLXANVOMGYCYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-14(26)24-16-8-10-18(11-9-16)30-23(29)15-7-12-19-20(13-15)22(28)25(21(19)27)17-5-3-2-4-6-17/h2-13H,1H3,(H,24,26).
What are the key properties of (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate is sourced from PubChem (CID 19132744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).