5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene

C19H20O3 — CID 10590035

IUPAC5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
SMILESCCc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H20O3/c1-5-14-6-8-15(9-7-14)10-11-16-12-17(20-2)19(22-4)18(13-16)21-3/h6-9,12-13H,5H2,1-4H3
InChIKeyKRSOILBUPHJHHZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.67
Rot. Bonds4

About 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene

5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene (PubChem CID 10590035) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
PubChem CID10590035
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
SMILESCCc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H20O3/c1-5-14-6-8-15(9-7-14)10-11-16-12-17(20-2)19(22-4)18(13-16)21-3/h6-9,12-13H,5H2,1-4H3
InChIKeyKRSOILBUPHJHHZ-UHFFFAOYSA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 174877647
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
1-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)methanimine
CID 7326664
[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol
CID 18674976
(1S)-1-(4-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 95901161
1-ethyl-4-[(E)-2-[4-[2-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221401
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54570199
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene (CID 10590035) is 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene is CCc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene?
The InChIKey is KRSOILBUPHJHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-5-14-6-8-15(9-7-14)10-11-16-12-17(20-2)19(22-4)18(13-16)21-3/h6-9,12-13H,5H2,1-4H3.
What are the key properties of 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene?
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene has a molecular weight of 296.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 10590035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).