1-isocyanato-4-(3-phenylmethoxyphenyl)benzene

C20H15NO2 — CID 169354799

IUPAC1-isocyanato-4-(3-phenylmethoxyphenyl)benzene
SMILESO=C=Nc1ccc(-c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H15NO2/c22-15-21-19-11-9-17(10-12-19)18-7-4-8-20(13-18)23-14-16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyOPINCOABYSBPJU-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.90
Rot. Bonds5

About 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene

1-isocyanato-4-(3-phenylmethoxyphenyl)benzene (PubChem CID 169354799) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(3-phenylmethoxyphenyl)benzene
PubChem CID169354799
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name1-isocyanato-4-(3-phenylmethoxyphenyl)benzene
SMILESO=C=Nc1ccc(-c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H15NO2/c22-15-21-19-11-9-17(10-12-19)18-7-4-8-20(13-18)23-14-16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyOPINCOABYSBPJU-UHFFFAOYSA-N
XLogP4.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene?
The IUPAC name of 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene (CID 169354799) is 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene?
The canonical SMILES for 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene is O=C=Nc1ccc(-c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene?
The InChIKey is OPINCOABYSBPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c22-15-21-19-11-9-17(10-12-19)18-7-4-8-20(13-18)23-14-16-5-2-1-3-6-16/h1-13H,14H2.
What are the key properties of 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene?
1-isocyanato-4-(3-phenylmethoxyphenyl)benzene has a molecular weight of 301.35 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(3-phenylmethoxyphenyl)benzene is sourced from PubChem (CID 169354799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).