1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene

C28H18N2O4 — CID 21195110

IUPAC1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene
SMILESO=C=Nc1ccc(Oc2ccc(Oc3ccc(N=C=O)cc3)c(/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C28H18N2O4/c31-19-29-23-8-12-25(13-9-23)33-27-16-17-28(34-26-14-10-24(11-15-26)30-20-32)22(18-27)7-6-21-4-2-1-3-5-21/h1-18H/b7-6+
InChIKeyRJZBEKVADWNVNN-VOTSOKGWSA-N
MW446.46 g/mol
LogP7.38
Rot. Bonds8

About 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene

1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene (PubChem CID 21195110) has the molecular formula C28H18N2O4 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene
PubChem CID21195110
Molecular FormulaC28H18N2O4
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC Name1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene
SMILESO=C=Nc1ccc(Oc2ccc(Oc3ccc(N=C=O)cc3)c(/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C28H18N2O4/c31-19-29-23-8-12-25(13-9-23)33-27-16-17-28(34-26-14-10-24(11-15-26)30-20-32)22(18-27)7-6-21-4-2-1-3-5-21/h1-18H/b7-6+
InChIKeyRJZBEKVADWNVNN-VOTSOKGWSA-N
XLogP7.38
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-phenylethenyl)phenoxy]benzaldehyde
CID 57248486
1-isocyanato-2-[2-(4-isocyanatophenyl)ethenyl]benzene
CID 54482360
3-(4-isocyanatophenoxy)aniline
CID 169296834
4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
CID 169353785
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 19885393
2-(2,5-diphenoxyphenyl)-N,2-diphenylethenimine
CID 118642834
2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene
CID 160908778
4-(4-isocyanatophenoxy)benzonitrile
CID 88589638
2,4-diphenoxybenzaldehyde
CID 87301631
1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
CID 172784219
1-isocyanato-3-(2-phenylphenoxy)benzene
CID 139835407

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene (CID 21195110) is 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene is O=C=Nc1ccc(Oc2ccc(Oc3ccc(N=C=O)cc3)c(/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene?
The InChIKey is RJZBEKVADWNVNN-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H18N2O4/c31-19-29-23-8-12-25(13-9-23)33-27-16-17-28(34-26-14-10-24(11-15-26)30-20-32)22(18-27)7-6-21-4-2-1-3-5-21/h1-18H/b7-6+.
What are the key properties of 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene?
1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene has a molecular weight of 446.46 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 21195110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).