[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C25H20N2O5 — CID 1193364

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H20N2O5/c1-16-6-10-18(11-7-16)26-23(29)17-8-12-19(13-9-17)32-22(28)14-15-27-24(30)20-4-2-3-5-21(20)25(27)31/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeySFBNFKRRYXPMQF-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.84
Rot. Bonds6

About [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1193364) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID1193364
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H20N2O5/c1-16-6-10-18(11-7-16)26-23(29)17-8-12-19(13-9-17)32-22(28)14-15-27-24(30)20-4-2-3-5-21(20)25(27)31/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeySFBNFKRRYXPMQF-UHFFFAOYSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.84
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'}

Analyze [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 1193364) is [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is SFBNFKRRYXPMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-16-6-10-18(11-7-16)26-23(29)17-8-12-19(13-9-17)32-22(28)14-15-27-24(30)20-4-2-3-5-21(20)25(27)31/h2-13H,14-15H2,1H3,(H,26,29).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 428.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1193364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).