1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one

C23H18O — CID 139662703

IUPAC1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H18O/c1-2-23(24)22-16-12-19(13-17-22)9-8-18-10-14-21(15-11-18)20-6-4-3-5-7-20/h3-7,10-17H,2H2,1H3
InChIKeyWUFSMYVWJPOORL-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.35
Rot. Bonds3

About 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one

1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one (PubChem CID 139662703) has the molecular formula C23H18O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
PubChem CID139662703
Molecular FormulaC23H18O
Molecular Weight310.40 g/mol
Exact Mass310.14
IUPAC Name1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H18O/c1-2-23(24)22-16-12-19(13-17-22)9-8-18-10-14-21(15-11-18)20-6-4-3-5-7-20/h3-7,10-17H,2H2,1H3
InChIKeyWUFSMYVWJPOORL-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
1-phenyl(111C)propan-1-one
CID 11159350
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
1-[4-(2-hydroxyphenyl)phenyl]propan-1-one
CID 19877656
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
2-(dipropylamino)-1-(4-phenylphenyl)ethanone
CID 82051052
2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid
CID 67145554
ethane;4-phenylbenzoic acid;propane
CID 156791718
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one (CID 139662703) is 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one is CCC(=O)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one?
The InChIKey is WUFSMYVWJPOORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O/c1-2-23(24)22-16-12-19(13-17-22)9-8-18-10-14-21(15-11-18)20-6-4-3-5-7-20/h3-7,10-17H,2H2,1H3.
What are the key properties of 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one?
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one is sourced from PubChem (CID 139662703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).