[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate

C29H19N3O3 — CID 141498622

IUPAC[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate
SMILESCc1ccc(N2C(=O)c3ccccc3C2(c2ccc(OC#N)cc2)c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C29H19N3O3/c1-20-6-12-23(13-7-20)32-28(33)26-4-2-3-5-27(26)29(32,21-8-14-24(15-9-21)34-18-30)22-10-16-25(17-11-22)35-19-31/h2-17H,1H3
InChIKeyMPTKBTINRDROHR-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.67
Rot. Bonds5

About [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate

[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate (PubChem CID 141498622) has the molecular formula C29H19N3O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate
PubChem CID141498622
Molecular FormulaC29H19N3O3
Molecular Weight457.49 g/mol
Exact Mass457.14
IUPAC Name[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate
SMILESCc1ccc(N2C(=O)c3ccccc3C2(c2ccc(OC#N)cc2)c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C29H19N3O3/c1-20-6-12-23(13-7-20)32-28(33)26-4-2-3-5-27(26)29(32,21-8-14-24(15-9-21)34-18-30)22-10-16-25(17-11-22)35-19-31/h2-17H,1H3
InChIKeyMPTKBTINRDROHR-UHFFFAOYSA-N
XLogP5.67
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate?
The IUPAC name of [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate (CID 141498622) is [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate.
What is the SMILES notation for [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate?
The canonical SMILES for [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate is Cc1ccc(N2C(=O)c3ccccc3C2(c2ccc(OC#N)cc2)c2ccc(OC#N)cc2)cc1.
What is the InChIKey of [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate?
The InChIKey is MPTKBTINRDROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O3/c1-20-6-12-23(13-7-20)32-28(33)26-4-2-3-5-27(26)29(32,21-8-14-24(15-9-21)34-18-30)22-10-16-25(17-11-22)35-19-31/h2-17H,1H3.
What are the key properties of [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate?
[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate has a molecular weight of 457.49 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate is sourced from PubChem (CID 141498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).