2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline

C20H17N — CID 90088346

IUPAC2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline
SMILESC=C/C(=C\c1ccccc1C)c1ccc2ccccc2n1
InChIInChI=1S/C20H17N/c1-3-16(14-18-10-5-4-8-15(18)2)20-13-12-17-9-6-7-11-19(17)21-20/h3-14H,1H2,2H3/b16-14+
InChIKeyNKGDYFDTVPTSFO-JQIJEIRASA-N
MW271.36 g/mol
LogP5.27
Rot. Bonds3

About 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline

2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline (PubChem CID 90088346) has the molecular formula C20H17N and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline.

Molecular Properties

Compound Name2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline
PubChem CID90088346
Molecular FormulaC20H17N
Molecular Weight271.36 g/mol
Exact Mass271.14
IUPAC Name2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline
SMILESC=C/C(=C\c1ccccc1C)c1ccc2ccccc2n1
InChIInChI=1S/C20H17N/c1-3-16(14-18-10-5-4-8-15(18)2)20-13-12-17-9-6-7-11-19(17)21-20/h3-14H,1H2,2H3/b16-14+
InChIKeyNKGDYFDTVPTSFO-JQIJEIRASA-N
XLogP5.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline?
The IUPAC name of 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline (CID 90088346) is 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline.
What is the SMILES notation for 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline?
The canonical SMILES for 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline is C=C/C(=C\c1ccccc1C)c1ccc2ccccc2n1.
What is the InChIKey of 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline?
The InChIKey is NKGDYFDTVPTSFO-JQIJEIRASA-N. The full InChI is InChI=1S/C20H17N/c1-3-16(14-18-10-5-4-8-15(18)2)20-13-12-17-9-6-7-11-19(17)21-20/h3-14H,1H2,2H3/b16-14+.
What are the key properties of 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline?
2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline has a molecular weight of 271.36 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline is sourced from PubChem (CID 90088346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).