1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone

C26H20O2 — CID 102124045

IUPAC1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone
SMILESC#CCOc1c(C#Cc2ccc(C(C)=O)cc2)cccc1-c1ccc(C)cc1
InChIInChI=1S/C26H20O2/c1-4-18-28-26-24(17-12-21-10-15-22(16-11-21)20(3)27)6-5-7-25(26)23-13-8-19(2)9-14-23/h1,5-11,13-16H,18H2,2-3H3
InChIKeyVUURJXXWRNCWSK-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.28
Rot. Bonds4

About 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone

1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone (PubChem CID 102124045) has the molecular formula C26H20O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone
PubChem CID102124045
Molecular FormulaC26H20O2
Molecular Weight364.44 g/mol
Exact Mass364.15
IUPAC Name1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone
SMILESC#CCOc1c(C#Cc2ccc(C(C)=O)cc2)cccc1-c1ccc(C)cc1
InChIInChI=1S/C26H20O2/c1-4-18-28-26-24(17-12-21-10-15-22(16-11-21)20(3)27)6-5-7-25(26)23-13-8-19(2)9-14-23/h1,5-11,13-16H,18H2,2-3H3
InChIKeyVUURJXXWRNCWSK-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione
CID 122226295
1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine
CID 142174949
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 134838022
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
1-(4-methylphenyl)ethanone;pentan-2-one;toluene
CID 157441299
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone (CID 102124045) is 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone is C#CCOc1c(C#Cc2ccc(C(C)=O)cc2)cccc1-c1ccc(C)cc1.
What is the InChIKey of 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone?
The InChIKey is VUURJXXWRNCWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2/c1-4-18-28-26-24(17-12-21-10-15-22(16-11-21)20(3)27)6-5-7-25(26)23-13-8-19(2)9-14-23/h1,5-11,13-16H,18H2,2-3H3.
What are the key properties of 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone?
1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone has a molecular weight of 364.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 102124045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).