1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one

C22H18O2 — CID 58771538

IUPAC1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C#Cc2ccc(CC(=O)C=C)cc2)cc1
InChIInChI=1S/C22H18O2/c1-3-21(23)15-19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)16-22(24)4-2/h3-4,7-14H,1-2,15-16H2
InChIKeyPMNCXUHXLNOFOS-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one

1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one (PubChem CID 58771538) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one
PubChem CID58771538
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C#Cc2ccc(CC(=O)C=C)cc2)cc1
InChIInChI=1S/C22H18O2/c1-3-21(23)15-19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)16-22(24)4-2/h3-4,7-14H,1-2,15-16H2
InChIKeyPMNCXUHXLNOFOS-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxobut-3-enyl)benzonitrile
CID 142778035
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
[4-(2-oxobut-3-enyl)phenyl]boronic acid
CID 163649195
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate
CID 134170130
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]hex-1-en-3-one
CID 159134115
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
2-[4-(2-trimethylsilylethynyl)phenyl]acetic acid
CID 19957500
4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one
CID 89276893
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one (CID 58771538) is 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(C#Cc2ccc(CC(=O)C=C)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one?
The InChIKey is PMNCXUHXLNOFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c1-3-21(23)15-19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)16-22(24)4-2/h3-4,7-14H,1-2,15-16H2.
What are the key properties of 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one?
1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one has a molecular weight of 314.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 58771538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).