4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide

C18H14N2O4 — CID 154148523

IUPAC4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
SMILESO=C(CC(=O)Nc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O4/c21-13(10-16(22)19-12-6-2-1-3-7-12)11-20-17(23)14-8-4-5-9-15(14)18(20)24/h1-9H,10-11H2,(H,19,22)
InChIKeyLAACLHNWRLWNCF-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.88
Rot. Bonds5

About 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide

4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide (PubChem CID 154148523) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
PubChem CID154148523
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
SMILESO=C(CC(=O)Nc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O4/c21-13(10-16(22)19-12-6-2-1-3-7-12)11-20-17(23)14-8-4-5-9-15(14)18(20)24/h1-9H,10-11H2,(H,19,22)
InChIKeyLAACLHNWRLWNCF-UHFFFAOYSA-N
XLogP1.88
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535
5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 1248714
2-(1,3-dioxoisoindol-2-yl)-N-[4-(ethylamino)phenyl]acetamide
CID 23824241
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806
5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
N-(3,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2989674
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylphenyl)acetamide
CID 17419674
1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea
CID 19259003

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide (CID 154148523) is 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide is O=C(CC(=O)Nc1ccccc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide?
The InChIKey is LAACLHNWRLWNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-13(10-16(22)19-12-6-2-1-3-7-12)11-20-17(23)14-8-4-5-9-15(14)18(20)24/h1-9H,10-11H2,(H,19,22).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide?
4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide has a molecular weight of 322.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 154148523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).