1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol

C18H16O — CID 11391000

IUPAC1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol
SMILESC=CC(O)c1ccccc1C#CCc1ccccc1
InChIInChI=1S/C18H16O/c1-2-18(19)17-14-7-6-12-16(17)13-8-11-15-9-4-3-5-10-15/h2-7,9-10,12,14,18-19H,1,11H2
InChIKeyOTJAFXGJWCUOQW-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.50
Rot. Bonds3

About 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol

1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol (PubChem CID 11391000) has the molecular formula C18H16O and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol
PubChem CID11391000
Molecular FormulaC18H16O
Molecular Weight248.32 g/mol
Exact Mass248.12
IUPAC Name1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol
SMILESC=CC(O)c1ccccc1C#CCc1ccccc1
InChIInChI=1S/C18H16O/c1-2-18(19)17-14-7-6-12-16(17)13-8-11-15-9-4-3-5-10-15/h2-7,9-10,12,14,18-19H,1,11H2
InChIKeyOTJAFXGJWCUOQW-UHFFFAOYSA-N
XLogP3.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol?
The IUPAC name of 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol (CID 11391000) is 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol.
What is the SMILES notation for 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol?
The canonical SMILES for 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol is C=CC(O)c1ccccc1C#CCc1ccccc1.
What is the InChIKey of 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol?
The InChIKey is OTJAFXGJWCUOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O/c1-2-18(19)17-14-7-6-12-16(17)13-8-11-15-9-4-3-5-10-15/h2-7,9-10,12,14,18-19H,1,11H2.
What are the key properties of 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol?
1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol has a molecular weight of 248.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol is sourced from PubChem (CID 11391000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).