1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane

C23H32N2O5 — CID 173086229

IUPAC1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane
SMILESCCOCC.O=C=NCCCN=C=O.OCCO.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H6N2O2.C4H10O.C2H6O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-4-6-2-1-3-7-5-9;1-3-5-4-2;3-1-2-4/h1-10H;1-3H2;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyFCSZXGCZSHSYRC-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.42
Rot. Bonds8

About 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane

1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane (PubChem CID 173086229) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane.

Molecular Properties

Compound Name1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane
PubChem CID173086229
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane
SMILESCCOCC.O=C=NCCCN=C=O.OCCO.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H6N2O2.C4H10O.C2H6O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-4-6-2-1-3-7-5-9;1-3-5-4-2;3-1-2-4/h1-10H;1-3H2;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyFCSZXGCZSHSYRC-UHFFFAOYSA-N
XLogP3.42
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane?
The IUPAC name of 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane (CID 173086229) is 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane.
What is the SMILES notation for 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane?
The canonical SMILES for 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane is CCOCC.O=C=NCCCN=C=O.OCCO.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane?
The InChIKey is FCSZXGCZSHSYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C5H6N2O2.C4H10O.C2H6O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-4-6-2-1-3-7-5-9;1-3-5-4-2;3-1-2-4/h1-10H;1-3H2;3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane?
1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane has a molecular weight of 416.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1,3-diisocyanatopropane;ethane-1,2-diol;ethoxyethane is sourced from PubChem (CID 173086229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).