1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene

C23H19FO — CID 67865457

IUPAC1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
SMILESCCCOc1ccc(-c2ccc(C#Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H19FO/c1-2-17-25-23-15-11-21(12-16-23)20-9-5-18(6-10-20)3-4-19-7-13-22(24)14-8-19/h5-16H,2,17H2,1H3
InChIKeyVXAUFTNSUGETJM-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.68
Rot. Bonds4

About 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene

1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene (PubChem CID 67865457) has the molecular formula C23H19FO and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
PubChem CID67865457
Molecular FormulaC23H19FO
Molecular Weight330.40 g/mol
Exact Mass330.14
IUPAC Name1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
SMILESCCCOc1ccc(-c2ccc(C#Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H19FO/c1-2-17-25-23-15-11-21(12-16-23)20-9-5-18(6-10-20)3-4-19-7-13-22(24)14-8-19/h5-16H,2,17H2,1H3
InChIKeyVXAUFTNSUGETJM-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
CID 67685723
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole
CID 102499066
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
2-[4-(4-fluorophenyl)phenoxy]ethyloxidanium
CID 163801809

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene (CID 67865457) is 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene is CCCOc1ccc(-c2ccc(C#Cc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene?
The InChIKey is VXAUFTNSUGETJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO/c1-2-17-25-23-15-11-21(12-16-23)20-9-5-18(6-10-20)3-4-19-7-13-22(24)14-8-19/h5-16H,2,17H2,1H3.
What are the key properties of 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene?
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene has a molecular weight of 330.40 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67865457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).