4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran

C18H17NO3 — CID 14499864

IUPAC4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2c(COc3ccc(N=C=O)cc3)cccc2O1
InChIInChI=1S/C18H17NO3/c1-18(2)10-16-13(4-3-5-17(16)22-18)11-21-15-8-6-14(7-9-15)19-12-20/h3-9H,10-11H2,1-2H3
InChIKeyJUVDDODOHOKGLU-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.95
Rot. Bonds4

About 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran

4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 14499864) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID14499864
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2c(COc3ccc(N=C=O)cc3)cccc2O1
InChIInChI=1S/C18H17NO3/c1-18(2)10-16-13(4-3-5-17(16)22-18)11-21-15-8-6-14(7-9-15)19-12-20/h3-9H,10-11H2,1-2H3
InChIKeyJUVDDODOHOKGLU-UHFFFAOYSA-N
XLogP3.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 14499864) is 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2c(COc3ccc(N=C=O)cc3)cccc2O1.
What is the InChIKey of 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is JUVDDODOHOKGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-18(2)10-16-13(4-3-5-17(16)22-18)11-21-15-8-6-14(7-9-15)19-12-20/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran?
4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 295.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-isocyanatophenoxy)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 14499864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).