1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene

C20H18F2O — CID 139767130

IUPAC1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(OCC)c(F)c2F)cc1
InChIInChI=1S/C20H18F2O/c1-3-5-6-15-7-9-16(10-8-15)11-12-17-13-14-18(23-4-2)20(22)19(17)21/h3,7-10,13-14H,1,4-6H2,2H3
InChIKeyADSARDQNZJQTTL-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene

1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 139767130) has the molecular formula C20H18F2O and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID139767130
Molecular FormulaC20H18F2O
Molecular Weight312.36 g/mol
Exact Mass312.13
IUPAC Name1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(OCC)c(F)c2F)cc1
InChIInChI=1S/C20H18F2O/c1-3-5-6-15-7-9-16(10-8-15)11-12-17-13-14-18(23-4-2)20(22)19(17)21/h3,7-10,13-14H,1,4-6H2,2H3
InChIKeyADSARDQNZJQTTL-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 141431831
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene (CID 139767130) is 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene is C=CCCc1ccc(C#Cc2ccc(OCC)c(F)c2F)cc1.
What is the InChIKey of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is ADSARDQNZJQTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O/c1-3-5-6-15-7-9-16(10-8-15)11-12-17-13-14-18(23-4-2)20(22)19(17)21/h3,7-10,13-14H,1,4-6H2,2H3.
What are the key properties of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene?
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 312.36 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 139767130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).