1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene

C26H22O2 — CID 101481191

IUPAC1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
SMILESCCOc1cc(C#Cc2ccccc2)c(OCC)cc1C#Cc1ccccc1
InChIInChI=1S/C26H22O2/c1-3-27-25-19-24(18-16-22-13-9-6-10-14-22)26(28-4-2)20-23(25)17-15-21-11-7-5-8-12-21/h5-14,19-20H,3-4H2,1-2H3
InChIKeyGMVFJSNQNSTGMV-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.28
Rot. Bonds4

About 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene

1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene (PubChem CID 101481191) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
PubChem CID101481191
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
SMILESCCOc1cc(C#Cc2ccccc2)c(OCC)cc1C#Cc1ccccc1
InChIInChI=1S/C26H22O2/c1-3-27-25-19-24(18-16-22-13-9-6-10-14-22)26(28-4-2)20-23(25)17-15-21-11-7-5-8-12-21/h5-14,19-20H,3-4H2,1-2H3
InChIKeyGMVFJSNQNSTGMV-UHFFFAOYSA-N
XLogP5.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
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-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
CID 102449941
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline
CID 141034830
5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole
CID 58387155
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
2-phenylethynylbenzene;hydrofluoride
CID 158259923

Frequently Asked Questions

What is the IUPAC name of 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene?
The IUPAC name of 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene (CID 101481191) is 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene.
What is the SMILES notation for 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene?
The canonical SMILES for 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene is CCOc1cc(C#Cc2ccccc2)c(OCC)cc1C#Cc1ccccc1.
What is the InChIKey of 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene?
The InChIKey is GMVFJSNQNSTGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2/c1-3-27-25-19-24(18-16-22-13-9-6-10-14-22)26(28-4-2)20-23(25)17-15-21-11-7-5-8-12-21/h5-14,19-20H,3-4H2,1-2H3.
What are the key properties of 1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene?
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene has a molecular weight of 366.46 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-diethoxy-2,5-bis(2-phenylethynyl)benzene is sourced from PubChem (CID 101481191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).