4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol

C16H13ClO — CID 166064511

IUPAC4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
SMILESOC(CC#Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClO/c17-15-11-9-13(10-12-15)5-4-8-16(18)14-6-2-1-3-7-14/h1-3,6-7,9-12,16,18H,8H2
InChIKeyHJNWXGNKELBIBG-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.82
Rot. Bonds2

About 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol

4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol (PubChem CID 166064511) has the molecular formula C16H13ClO and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
PubChem CID166064511
Molecular FormulaC16H13ClO
Molecular Weight256.73 g/mol
Exact Mass256.07
IUPAC Name4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
SMILESOC(CC#Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClO/c17-15-11-9-13(10-12-15)5-4-8-16(18)14-6-2-1-3-7-14/h1-3,6-7,9-12,16,18H,8H2
InChIKeyHJNWXGNKELBIBG-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol (CID 166064511) is 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol is OC(CC#Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol?
The InChIKey is HJNWXGNKELBIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO/c17-15-11-9-13(10-12-15)5-4-8-16(18)14-6-2-1-3-7-14/h1-3,6-7,9-12,16,18H,8H2.
What are the key properties of 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol?
4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol has a molecular weight of 256.73 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol is sourced from PubChem (CID 166064511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).