1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene

C33H24N4O8 — CID 57109736

IUPAC1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene
SMILESCc1cc(OCC(Oc2ccc(N=C=O)cc2)C(COc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)ccc1N=C=O
InChIInChI=1S/C33H24N4O8/c1-23-16-30(14-15-31(23)37-22-41)43-18-33(45-29-12-6-26(7-13-29)36-21-40)32(44-28-10-4-25(5-11-28)35-20-39)17-42-27-8-2-24(3-9-27)34-19-38/h2-16,32-33H,17-18H2,1H3
InChIKeySQUPXOHNBCGMLX-UHFFFAOYSA-N
MW604.58 g/mol
LogP6.22
Rot. Bonds15

About 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene

1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene (PubChem CID 57109736) has the molecular formula C33H24N4O8 and a molecular weight of 604.58 g/mol. Its IUPAC name is 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene.

Molecular Properties

Compound Name1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene
PubChem CID57109736
Molecular FormulaC33H24N4O8
Molecular Weight604.58 g/mol
Exact Mass604.16
IUPAC Name1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene
SMILESCc1cc(OCC(Oc2ccc(N=C=O)cc2)C(COc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)ccc1N=C=O
InChIInChI=1S/C33H24N4O8/c1-23-16-30(14-15-31(23)37-22-41)43-18-33(45-29-12-6-26(7-13-29)36-21-40)32(44-28-10-4-25(5-11-28)35-20-39)17-42-27-8-2-24(3-9-27)34-19-38/h2-16,32-33H,17-18H2,1H3
InChIKeySQUPXOHNBCGMLX-UHFFFAOYSA-N
XLogP6.22
TPSA154.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene?
The IUPAC name of 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene (CID 57109736) is 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene.
What is the SMILES notation for 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene?
The canonical SMILES for 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene is Cc1cc(OCC(Oc2ccc(N=C=O)cc2)C(COc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene?
The InChIKey is SQUPXOHNBCGMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O8/c1-23-16-30(14-15-31(23)37-22-41)43-18-33(45-29-12-6-26(7-13-29)36-21-40)32(44-28-10-4-25(5-11-28)35-20-39)17-42-27-8-2-24(3-9-27)34-19-38/h2-16,32-33H,17-18H2,1H3.
What are the key properties of 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene?
1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene has a molecular weight of 604.58 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methyl-4-[2,3,4-tris(4-isocyanatophenoxy)butoxy]benzene is sourced from PubChem (CID 57109736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).