1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone

C16H14O2 — CID 139401599

IUPAC1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone
SMILESCCc1ccc(C#Cc2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C16H14O2/c1-3-15-10-11-16(18-15)9-6-13-4-7-14(8-5-13)12(2)17/h4-5,7-8,10-11H,3H2,1-2H3
InChIKeyJHEPXRFRBDXNHF-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.44
Rot. Bonds2

About 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone

1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone (PubChem CID 139401599) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone
PubChem CID139401599
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone
SMILESCCc1ccc(C#Cc2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C16H14O2/c1-3-15-10-11-16(18-15)9-6-13-4-7-14(8-5-13)12(2)17/h4-5,7-8,10-11H,3H2,1-2H3
InChIKeyJHEPXRFRBDXNHF-UHFFFAOYSA-N
XLogP3.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.44
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

methyl 3-(5-ethylfuran-2-yl)prop-2-ynoate
CID 79084395
6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one
CID 11701777
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
CID 12036013
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine
CID 155392799
4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde
CID 139401624
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone (CID 139401599) is 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone is CCc1ccc(C#Cc2ccc(C(C)=O)cc2)o1.
What is the InChIKey of 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone?
The InChIKey is JHEPXRFRBDXNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c1-3-15-10-11-16(18-15)9-6-13-4-7-14(8-5-13)12(2)17/h4-5,7-8,10-11H,3H2,1-2H3.
What are the key properties of 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone?
1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone has a molecular weight of 238.29 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 139401599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).