2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol

C20H18NO+ — CID 23891058

IUPAC2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol
SMILESC=CC[n+]1ccc(/C=C/c2ccccc2O)c2ccccc21
InChIInChI=1S/C20H17NO/c1-2-14-21-15-13-16(18-8-4-5-9-19(18)21)11-12-17-7-3-6-10-20(17)22/h2-13,15H,1,14H2/p+1
InChIKeyWJPCZSVTXRRPOQ-UHFFFAOYSA-O
MW288.37 g/mol
LogP4.19
Rot. Bonds4

About 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol

2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol (PubChem CID 23891058) has the molecular formula C20H18NO+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol
PubChem CID23891058
Molecular FormulaC20H18NO+
Molecular Weight288.37 g/mol
Exact Mass288.14
IUPAC Name2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol
SMILESC=CC[n+]1ccc(/C=C/c2ccccc2O)c2ccccc21
InChIInChI=1S/C20H17NO/c1-2-14-21-15-13-16(18-8-4-5-9-19(18)21)11-12-17-7-3-6-10-20(17)22/h2-13,15H,1,14H2/p+1
InChIKeyWJPCZSVTXRRPOQ-UHFFFAOYSA-O
XLogP4.19
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol?
The IUPAC name of 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol (CID 23891058) is 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol.
What is the SMILES notation for 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol?
The canonical SMILES for 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol is C=CC[n+]1ccc(/C=C/c2ccccc2O)c2ccccc21.
What is the InChIKey of 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol?
The InChIKey is WJPCZSVTXRRPOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17NO/c1-2-14-21-15-13-16(18-8-4-5-9-19(18)21)11-12-17-7-3-6-10-20(17)22/h2-13,15H,1,14H2/p+1.
What are the key properties of 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol?
2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol has a molecular weight of 288.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-prop-2-enylquinolin-1-ium-4-yl)ethenyl]phenol is sourced from PubChem (CID 23891058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).