1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene

C17H14N2O4 — CID 19688366

IUPAC1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene
SMILESCc1ccc(OCOc2ccc(N=C=O)c(C)c2)c(N=C=O)c1
InChIInChI=1S/C17H14N2O4/c1-12-3-6-17(16(7-12)19-10-21)23-11-22-14-4-5-15(18-9-20)13(2)8-14/h3-8H,11H2,1-2H3
InChIKeyWNYTZUTWWFSWQT-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.65
Rot. Bonds6

About 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene

1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene (PubChem CID 19688366) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene
PubChem CID19688366
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene
SMILESCc1ccc(OCOc2ccc(N=C=O)c(C)c2)c(N=C=O)c1
InChIInChI=1S/C17H14N2O4/c1-12-3-6-17(16(7-12)19-10-21)23-11-22-14-4-5-15(18-9-20)13(2)8-14/h3-8H,11H2,1-2H3
InChIKeyWNYTZUTWWFSWQT-UHFFFAOYSA-N
XLogP3.65
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene?
The IUPAC name of 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene (CID 19688366) is 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene.
What is the SMILES notation for 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene?
The canonical SMILES for 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene is Cc1ccc(OCOc2ccc(N=C=O)c(C)c2)c(N=C=O)c1.
What is the InChIKey of 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene?
The InChIKey is WNYTZUTWWFSWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-12-3-6-17(16(7-12)19-10-21)23-11-22-14-4-5-15(18-9-20)13(2)8-14/h3-8H,11H2,1-2H3.
What are the key properties of 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene?
1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene has a molecular weight of 310.31 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(2-isocyanato-4-methylphenoxy)methoxy]-2-methylbenzene is sourced from PubChem (CID 19688366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).