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

C31H34N2O8 — CID 6452890

IUPAC2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.OCCOc1ccc(OCCO)cc1
InChIInChI=1S/C15H10N2O2.C10H14O4.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-5-7-13-9-1-2-10(4-3-9)14-8-6-12;7-6-4-2-1-3-5-8-6/h1-8H,9H2;1-4,11-12H,5-8H2;1-5H2
InChIKeyFILLBXKHFASBAY-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.74
Rot. Bonds10

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

2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one (PubChem CID 6452890) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
PubChem CID6452890
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Name2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.OCCOc1ccc(OCCO)cc1
InChIInChI=1S/C15H10N2O2.C10H14O4.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-5-7-13-9-1-2-10(4-3-9)14-8-6-12;7-6-4-2-1-3-5-8-6/h1-8H,9H2;1-4,11-12H,5-8H2;1-5H2
InChIKeyFILLBXKHFASBAY-UHFFFAOYSA-N
XLogP4.74
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
The IUPAC name of 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one (CID 6452890) is 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one.
What is the SMILES notation for 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
The canonical SMILES for 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one is O=C1CCCCCO1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.OCCOc1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
The InChIKey is FILLBXKHFASBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C10H14O4.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-5-7-13-9-1-2-10(4-3-9)14-8-6-12;7-6-4-2-1-3-5-8-6/h1-8H,9H2;1-4,11-12H,5-8H2;1-5H2.
What are the key properties of 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one?
2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one has a molecular weight of 562.62 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethoxy)phenoxy]ethanol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one is sourced from PubChem (CID 6452890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).