4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene

C27H27FO — CID 67865378

IUPAC4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
SMILESCCCCOc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2)cc1
InChIInChI=1S/C27H27FO/c1-3-5-19-29-25-16-11-22(12-17-25)7-8-23-13-18-26(27(28)20-23)24-14-9-21(6-4-2)10-15-24/h9-18,20H,3-6,19H2,1-2H3
InChIKeyQVSCFLVQHWKNQG-UHFFFAOYSA-N
MW386.51 g/mol
LogP7.02
Rot. Bonds7

About 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene

4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene (PubChem CID 67865378) has the molecular formula C27H27FO and a molecular weight of 386.51 g/mol. Its IUPAC name is 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene.

Molecular Properties

Compound Name4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
PubChem CID67865378
Molecular FormulaC27H27FO
Molecular Weight386.51 g/mol
Exact Mass386.20
IUPAC Name4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
SMILESCCCCOc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2)cc1
InChIInChI=1S/C27H27FO/c1-3-5-19-29-25-16-11-22(12-17-25)7-8-23-13-18-26(27(28)20-23)24-14-9-21(6-4-2)10-15-24/h9-18,20H,3-6,19H2,1-2H3
InChIKeyQVSCFLVQHWKNQG-UHFFFAOYSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 151633281
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 67683089
2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 139757238
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
CID 134273664

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene?
The IUPAC name of 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene (CID 67865378) is 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene.
What is the SMILES notation for 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene?
The canonical SMILES for 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene is CCCCOc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2)cc1.
What is the InChIKey of 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene?
The InChIKey is QVSCFLVQHWKNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO/c1-3-5-19-29-25-16-11-22(12-17-25)7-8-23-13-18-26(27(28)20-23)24-14-9-21(6-4-2)10-15-24/h9-18,20H,3-6,19H2,1-2H3.
What are the key properties of 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene?
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene has a molecular weight of 386.51 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene is sourced from PubChem (CID 67865378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).