2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene

C22H23FO — CID 139767128

IUPAC2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
SMILESC=CCCCc1ccc(C#Cc2ccc(OCCC)cc2F)cc1
InChIInChI=1S/C22H23FO/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)23)24-16-4-2/h3,8-11,14-15,17H,1,4-7,16H2,2H3
InChIKeyZQGPWTXNWBLZDT-UHFFFAOYSA-N
MW322.42 g/mol
LogP5.52
Rot. Bonds7

About 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene

2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene (PubChem CID 139767128) has the molecular formula C22H23FO and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
PubChem CID139767128
Molecular FormulaC22H23FO
Molecular Weight322.42 g/mol
Exact Mass322.17
IUPAC Name2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
SMILESC=CCCCc1ccc(C#Cc2ccc(OCCC)cc2F)cc1
InChIInChI=1S/C22H23FO/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)23)24-16-4-2/h3,8-11,14-15,17H,1,4-7,16H2,2H3
InChIKeyZQGPWTXNWBLZDT-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.42
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 20751934
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene
CID 134376473
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene?
The IUPAC name of 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene (CID 139767128) is 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene.
What is the SMILES notation for 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene?
The canonical SMILES for 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene is C=CCCCc1ccc(C#Cc2ccc(OCCC)cc2F)cc1.
What is the InChIKey of 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene?
The InChIKey is ZQGPWTXNWBLZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)23)24-16-4-2/h3,8-11,14-15,17H,1,4-7,16H2,2H3.
What are the key properties of 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene?
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene has a molecular weight of 322.42 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene is sourced from PubChem (CID 139767128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).