2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one

C25H30N2O7 — CID 6452430

IUPAC2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.OCCOCCO
InChIInChI=1S/C15H10N2O2.C6H10O2.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h1-8H,9H2;1-5H2;5-6H,1-4H2
InChIKeyJKKCEXATELSIMZ-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.30
Rot. Bonds8

About 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one

2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one (PubChem CID 6452430) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
PubChem CID6452430
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.OCCOCCO
InChIInChI=1S/C15H10N2O2.C6H10O2.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h1-8H,9H2;1-5H2;5-6H,1-4H2
InChIKeyJKKCEXATELSIMZ-UHFFFAOYSA-N
XLogP3.30
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
The IUPAC name of 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one (CID 6452430) is 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
The canonical SMILES for 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one is O=C1CCCCCO1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
The InChIKey is JKKCEXATELSIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C6H10O2.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h1-8H,9H2;1-5H2;5-6H,1-4H2.
What are the key properties of 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one has a molecular weight of 470.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one is sourced from PubChem (CID 6452430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).