[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate

C28H17N3O3 — CID 141498623

IUPAC[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C28H17N3O3/c29-18-33-23-14-10-20(11-15-23)28(21-12-16-24(17-13-21)34-19-30)26-9-5-4-8-25(26)27(32)31(28)22-6-2-1-3-7-22/h1-17H
InChIKeyGLAOGNQGUDMPML-UHFFFAOYSA-N
MW443.46 g/mol
LogP5.36
Rot. Bonds5

About [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate

[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate (PubChem CID 141498623) has the molecular formula C28H17N3O3 and a molecular weight of 443.46 g/mol. Its IUPAC name is [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate
PubChem CID141498623
Molecular FormulaC28H17N3O3
Molecular Weight443.46 g/mol
Exact Mass443.13
IUPAC Name[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C28H17N3O3/c29-18-33-23-14-10-20(11-15-23)28(21-12-16-24(17-13-21)34-19-30)26-9-5-4-8-25(26)27(32)31(28)22-6-2-1-3-7-22/h1-17H
InChIKeyGLAOGNQGUDMPML-UHFFFAOYSA-N
XLogP5.36
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate
CID 141498622
4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile
CID 175909172
ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate
CID 144664561
CID 158241218
CID 158241218
[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate
CID 2832082
1,1-bis(4-methoxyphenyl)-3-methylidene-2-phenylisoindole
CID 139396097
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate
CID 163639003
2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one
CID 58963193
3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole
CID 134374736
(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 41022145
3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one
CID 86101888

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate?
The IUPAC name of [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate (CID 141498623) is [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate.
What is the SMILES notation for [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate?
The canonical SMILES for [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate is N#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1.
What is the InChIKey of [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate?
The InChIKey is GLAOGNQGUDMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O3/c29-18-33-23-14-10-20(11-15-23)28(21-12-16-24(17-13-21)34-19-30)26-9-5-4-8-25(26)27(32)31(28)22-6-2-1-3-7-22/h1-17H.
What are the key properties of [4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate?
[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate has a molecular weight of 443.46 g/mol, XLogP of 5.36, 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)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate is sourced from PubChem (CID 141498623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).