2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol

C25H19ClO2 — CID 102162999

IUPAC2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol
SMILESOCCOC(C#Cc1ccccc1)(C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClO2/c26-24-13-11-23(12-14-24)25(28-20-19-27,17-15-21-7-3-1-4-8-21)18-16-22-9-5-2-6-10-22/h1-14,27H,19-20H2
InChIKeyNZGFQDVHLKMFIU-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.65
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol

2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol (PubChem CID 102162999) has the molecular formula C25H19ClO2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol
PubChem CID102162999
Molecular FormulaC25H19ClO2
Molecular Weight386.88 g/mol
Exact Mass386.11
IUPAC Name2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol
SMILESOCCOC(C#Cc1ccccc1)(C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClO2/c26-24-13-11-23(12-14-24)25(28-20-19-27,17-15-21-7-3-1-4-8-21)18-16-22-9-5-2-6-10-22/h1-14,27H,19-20H2
InChIKeyNZGFQDVHLKMFIU-UHFFFAOYSA-N
XLogP4.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol?
The IUPAC name of 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol (CID 102162999) is 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol is OCCOC(C#Cc1ccccc1)(C#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol?
The InChIKey is NZGFQDVHLKMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClO2/c26-24-13-11-23(12-14-24)25(28-20-19-27,17-15-21-7-3-1-4-8-21)18-16-22-9-5-2-6-10-22/h1-14,27H,19-20H2.
What are the key properties of 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol?
2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol has a molecular weight of 386.88 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1,5-diphenylpenta-1,4-diyn-3-yl]oxyethanol is sourced from PubChem (CID 102162999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).