2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol

C18H13ClO — CID 71666847

IUPAC2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol
SMILESOC1c2ccccc2C=CC1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClO/c19-16-11-6-13(7-12-16)5-8-15-10-9-14-3-1-2-4-17(14)18(15)20/h1-4,6-7,9-12,15,18,20H
InChIKeyGITFYACSCHRJJB-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.07
Rot. Bonds

About 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol

2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol (PubChem CID 71666847) has the molecular formula C18H13ClO and a molecular weight of 280.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol
PubChem CID71666847
Molecular FormulaC18H13ClO
Molecular Weight280.75 g/mol
Exact Mass280.07
IUPAC Name2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol
SMILESOC1c2ccccc2C=CC1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClO/c19-16-11-6-13(7-12-16)5-8-15-10-9-14-3-1-2-4-17(14)18(15)20/h1-4,6-7,9-12,15,18,20H
InChIKeyGITFYACSCHRJJB-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.07
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 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol?
The IUPAC name of 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol (CID 71666847) is 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol is OC1c2ccccc2C=CC1C#Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol?
The InChIKey is GITFYACSCHRJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO/c19-16-11-6-13(7-12-16)5-8-15-10-9-14-3-1-2-4-17(14)18(15)20/h1-4,6-7,9-12,15,18,20H.
What are the key properties of 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol?
2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol has a molecular weight of 280.75 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol is sourced from PubChem (CID 71666847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).