1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea

C24H19N3O4 — CID 146096199

IUPAC1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2=O)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C24H19N3O4/c28-22-16-11-10-15(12-18(16)23(29)27-22)25-24(30)26-19-13-21(14-6-2-1-3-7-14)31-20-9-5-4-8-17(19)20/h1-12,19,21H,13H2,(H2,25,26,30)(H,27,28,29)/t19-,21+/m1/s1
InChIKeySCCUCHMCCVFOLY-CTNGQTDRSA-N
MW413.43 g/mol
LogP3.96
Rot. Bonds3

About 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea

1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea (PubChem CID 146096199) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea
PubChem CID146096199
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2=O)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C24H19N3O4/c28-22-16-11-10-15(12-18(16)23(29)27-22)25-24(30)26-19-13-21(14-6-2-1-3-7-14)31-20-9-5-4-8-17(19)20/h1-12,19,21H,13H2,(H2,25,26,30)(H,27,28,29)/t19-,21+/m1/s1
InChIKeySCCUCHMCCVFOLY-CTNGQTDRSA-N
XLogP3.96
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea?
The IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea (CID 146096199) is 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea.
What is the SMILES notation for 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea?
The canonical SMILES for 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea is O=C(Nc1ccc2c(c1)C(=O)NC2=O)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21.
What is the InChIKey of 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea?
The InChIKey is SCCUCHMCCVFOLY-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H19N3O4/c28-22-16-11-10-15(12-18(16)23(29)27-22)25-24(30)26-19-13-21(14-6-2-1-3-7-14)31-20-9-5-4-8-17(19)20/h1-12,19,21H,13H2,(H2,25,26,30)(H,27,28,29)/t19-,21+/m1/s1.
What are the key properties of 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea?
1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea has a molecular weight of 413.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-5-yl)-3-[(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]urea is sourced from PubChem (CID 146096199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).