(2-phenylphenyl) hex-2-ynoate

C18H16O2 — CID 70487563

IUPAC(2-phenylphenyl) hex-2-ynoate
SMILESCCCC#CC(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C18H16O2/c1-2-3-5-14-18(19)20-17-13-9-8-12-16(17)15-10-6-4-7-11-15/h4,6-13H,2-3H2,1H3
InChIKeyOAQFDUIZFLLZPE-UHFFFAOYSA-N
MW264.32 g/mol
LogP4.06
Rot. Bonds3

About (2-phenylphenyl) hex-2-ynoate

(2-phenylphenyl) hex-2-ynoate (PubChem CID 70487563) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2-phenylphenyl) hex-2-ynoate.

Molecular Properties

Compound Name(2-phenylphenyl) hex-2-ynoate
PubChem CID70487563
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(2-phenylphenyl) hex-2-ynoate
SMILESCCCC#CC(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C18H16O2/c1-2-3-5-14-18(19)20-17-13-9-8-12-16(17)15-10-6-4-7-11-15/h4,6-13H,2-3H2,1H3
InChIKeyOAQFDUIZFLLZPE-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) hex-2-ynoate?
The IUPAC name of (2-phenylphenyl) hex-2-ynoate (CID 70487563) is (2-phenylphenyl) hex-2-ynoate.
What is the SMILES notation for (2-phenylphenyl) hex-2-ynoate?
The canonical SMILES for (2-phenylphenyl) hex-2-ynoate is CCCC#CC(=O)Oc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenyl) hex-2-ynoate?
The InChIKey is OAQFDUIZFLLZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-2-3-5-14-18(19)20-17-13-9-8-12-16(17)15-10-6-4-7-11-15/h4,6-13H,2-3H2,1H3.
What are the key properties of (2-phenylphenyl) hex-2-ynoate?
(2-phenylphenyl) hex-2-ynoate has a molecular weight of 264.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) hex-2-ynoate is sourced from PubChem (CID 70487563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).