(3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran

C23H16O — CID 102345081

IUPAC(3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran
SMILESC(#CC1O/C(=C\c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H16O/c1-3-9-18(10-4-1)15-16-22-20-13-7-8-14-21(20)23(24-22)17-19-11-5-2-6-12-19/h1-14,17,22H/b23-17-
InChIKeyRKTLOFVKYLJRKJ-QJOMJCCJSA-N
MW308.38 g/mol
LogP5.31
Rot. Bonds1

About (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran

(3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran (PubChem CID 102345081) has the molecular formula C23H16O and a molecular weight of 308.38 g/mol. Its IUPAC name is (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran.

Molecular Properties

Compound Name(3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran
PubChem CID102345081
Molecular FormulaC23H16O
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Name(3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran
SMILESC(#CC1O/C(=C\c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H16O/c1-3-9-18(10-4-1)15-16-22-20-13-7-8-14-21(20)23(24-22)17-19-11-5-2-6-12-19/h1-14,17,22H/b23-17-
InChIKeyRKTLOFVKYLJRKJ-QJOMJCCJSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-benzylidene-1-propan-2-yloxy-1H-2-benzofuran
CID 135012099
3-butyl-1-(2-phenylethynyl)-1H-isochromene
CID 102183534
5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole
CID 171782112
8-benzylidene-7-oxabicyclo[4.2.0]octa-1,3,5-triene
CID 70426487
[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene
CID 135017788
3-benzylidene-2-benzofuran-1-thione
CID 71400052
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
12-phenyl(1,12-13C2)dodeca-1,3,5,7,9,11-hexaynylbenzene
CID 102289282
(4R)-3-methyl-2-phenyl-4-(2-phenylethynyl)-4H-chromene
CID 7393042
(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
CID 11293886
3-methyl-4-(2-phenylethynyl)oxetan-2-one
CID 102261327
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran?
The IUPAC name of (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran (CID 102345081) is (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran.
What is the SMILES notation for (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran?
The canonical SMILES for (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran is C(#CC1O/C(=C\c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran?
The InChIKey is RKTLOFVKYLJRKJ-QJOMJCCJSA-N. The full InChI is InChI=1S/C23H16O/c1-3-9-18(10-4-1)15-16-22-20-13-7-8-14-21(20)23(24-22)17-19-11-5-2-6-12-19/h1-14,17,22H/b23-17-.
What are the key properties of (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran?
(3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran has a molecular weight of 308.38 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran is sourced from PubChem (CID 102345081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).