1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol

C27H32N2O4 — CID 170792492

IUPAC1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol
SMILESCC(O)c1nccn1C.OCCC#Cc1ccc(-c2ccc(OC3CCOCC3)cc2)cc1
InChIInChI=1S/C21H22O3.C6H10N2O/c22-14-2-1-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24-21-12-15-23-16-13-21;1-5(9)6-7-3-4-8(6)2/h4-11,21-22H,2,12-16H2;3-5,9H,1-2H3
InChIKeyZPCFETUUHVRTQK-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.12
Rot. Bonds5

About 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol

1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol (PubChem CID 170792492) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol
PubChem CID170792492
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol
SMILESCC(O)c1nccn1C.OCCC#Cc1ccc(-c2ccc(OC3CCOCC3)cc2)cc1
InChIInChI=1S/C21H22O3.C6H10N2O/c22-14-2-1-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24-21-12-15-23-16-13-21;1-5(9)6-7-3-4-8(6)2/h4-11,21-22H,2,12-16H2;3-5,9H,1-2H3
InChIKeyZPCFETUUHVRTQK-UHFFFAOYSA-N
XLogP4.12
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol (CID 170792492) is 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol is CC(O)c1nccn1C.OCCC#Cc1ccc(-c2ccc(OC3CCOCC3)cc2)cc1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol?
The InChIKey is ZPCFETUUHVRTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3.C6H10N2O/c22-14-2-1-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24-21-12-15-23-16-13-21;1-5(9)6-7-3-4-8(6)2/h4-11,21-22H,2,12-16H2;3-5,9H,1-2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol?
1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol has a molecular weight of 448.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 170792492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).