1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide

C32H23N3O6 — CID 1149114

IUPAC1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(C)=O)cc3)cc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C32H23N3O6/c1-18(36)20-7-11-24(12-8-20)33-29(38)22-15-23(30(39)34-25-13-9-21(10-14-25)19(2)37)17-26(16-22)35-31(40)27-5-3-4-6-28(27)32(35)41/h3-17H,1-2H3,(H,33,38)(H,34,39)
InChIKeyUKTLOWVHSKFSHR-UHFFFAOYSA-N
MW545.55 g/mol
LogP5.40
Rot. Bonds7

About 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide

1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 1149114) has the molecular formula C32H23N3O6 and a molecular weight of 545.55 g/mol. Its IUPAC name is 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide
PubChem CID1149114
Molecular FormulaC32H23N3O6
Molecular Weight545.55 g/mol
Exact Mass545.16
IUPAC Name1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(C)=O)cc3)cc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C32H23N3O6/c1-18(36)20-7-11-24(12-8-20)33-29(38)22-15-23(30(39)34-25-13-9-21(10-14-25)19(2)37)17-26(16-22)35-31(40)27-5-3-4-6-28(27)32(35)41/h3-17H,1-2H3,(H,33,38)(H,34,39)
InChIKeyUKTLOWVHSKFSHR-UHFFFAOYSA-N
XLogP5.40
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide
CID 3558893
3-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-yloxyphenyl)benzamide
CID 19177383
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 22777543
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108765885
cyclohexyl 4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177393
N-(3,5-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9096856

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide (CID 1149114) is 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide is CC(=O)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(C)=O)cc3)cc(N3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is UKTLOWVHSKFSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O6/c1-18(36)20-7-11-24(12-8-20)33-29(38)22-15-23(30(39)34-25-13-9-21(10-14-25)19(2)37)17-26(16-22)35-31(40)27-5-3-4-6-28(27)32(35)41/h3-17H,1-2H3,(H,33,38)(H,34,39).
What are the key properties of 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 545.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-acetylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 1149114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).