1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene

C23H22 — CID 159671138

IUPAC1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene
SMILESC#Cc1ccc(CC(=C)/C=C/C(=C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H22/c1-5-21-12-14-23(15-13-21)17-20(4)7-6-19(3)16-22-10-8-18(2)9-11-22/h1,6-15H,3-4,16-17H2,2H3/b7-6+
InChIKeyMGRFWLPBEIEHLT-VOTSOKGWSA-N
MW298.43 g/mol
LogP5.43
Rot. Bonds6

About 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene

1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene (PubChem CID 159671138) has the molecular formula C23H22 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene
PubChem CID159671138
Molecular FormulaC23H22
Molecular Weight298.43 g/mol
Exact Mass298.17
IUPAC Name1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene
SMILESC#Cc1ccc(CC(=C)/C=C/C(=C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H22/c1-5-21-12-14-23(15-13-21)17-20(4)7-6-19(3)16-22-10-8-18(2)9-11-22/h1,6-15H,3-4,16-17H2,2H3/b7-6+
InChIKeyMGRFWLPBEIEHLT-VOTSOKGWSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene?
The IUPAC name of 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene (CID 159671138) is 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene.
What is the SMILES notation for 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene?
The canonical SMILES for 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene is C#Cc1ccc(CC(=C)/C=C/C(=C)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene?
The InChIKey is MGRFWLPBEIEHLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H22/c1-5-21-12-14-23(15-13-21)17-20(4)7-6-19(3)16-22-10-8-18(2)9-11-22/h1,6-15H,3-4,16-17H2,2H3/b7-6+.
What are the key properties of 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene?
1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene has a molecular weight of 298.43 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene is sourced from PubChem (CID 159671138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).