1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione

C28H19N3O3 — CID 178027847

IUPAC1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione
SMILESCc1ccc(-c2ccc(N3C(=O)N(c4ccc(-c5ccc(N=C=O)cc5)cc4)C3=O)cc2)cc1
InChIInChI=1S/C28H19N3O3/c1-19-2-4-20(5-3-19)22-8-14-25(15-9-22)30-27(33)31(28(30)34)26-16-10-23(11-17-26)21-6-12-24(13-7-21)29-18-32/h2-17H,1H3
InChIKeyIMKALCRXCJVOBQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.86
Rot. Bonds5

About 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione

1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione (PubChem CID 178027847) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione
PubChem CID178027847
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione
SMILESCc1ccc(-c2ccc(N3C(=O)N(c4ccc(-c5ccc(N=C=O)cc5)cc4)C3=O)cc2)cc1
InChIInChI=1S/C28H19N3O3/c1-19-2-4-20(5-3-19)22-8-14-25(15-9-22)30-27(33)31(28(30)34)26-16-10-23(11-17-26)21-6-12-24(13-7-21)29-18-32/h2-17H,1H3
InChIKeyIMKALCRXCJVOBQ-UHFFFAOYSA-N
XLogP6.86
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
CID 88516958
carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 19885393
ethyl acetate;1-isocyanato-4-methylbenzene
CID 174864035
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
CID 165345791
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085
1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene
CID 19430627
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione?
The IUPAC name of 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione (CID 178027847) is 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione.
What is the SMILES notation for 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione?
The canonical SMILES for 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione is Cc1ccc(-c2ccc(N3C(=O)N(c4ccc(-c5ccc(N=C=O)cc5)cc4)C3=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione?
The InChIKey is IMKALCRXCJVOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-19-2-4-20(5-3-19)22-8-14-25(15-9-22)30-27(33)31(28(30)34)26-16-10-23(11-17-26)21-6-12-24(13-7-21)29-18-32/h2-17H,1H3.
What are the key properties of 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione?
1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione has a molecular weight of 445.48 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione is sourced from PubChem (CID 178027847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).