1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene

C22H27FO — CID 67636516

IUPAC1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene
SMILESC=CCOc1ccc(-c2ccc(CCCCCC(C)F)cc2)cc1
InChIInChI=1S/C22H27FO/c1-3-17-24-22-15-13-21(14-16-22)20-11-9-19(10-12-20)8-6-4-5-7-18(2)23/h3,9-16,18H,1,4-8,17H2,2H3
InChIKeyPHYIIUOPQJVRRS-UHFFFAOYSA-N
MW326.46 g/mol
LogP6.38
Rot. Bonds10

About 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene

1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene (PubChem CID 67636516) has the molecular formula C22H27FO and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene.

Molecular Properties

Compound Name1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene
PubChem CID67636516
Molecular FormulaC22H27FO
Molecular Weight326.46 g/mol
Exact Mass326.20
IUPAC Name1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene
SMILESC=CCOc1ccc(-c2ccc(CCCCCC(C)F)cc2)cc1
InChIInChI=1S/C22H27FO/c1-3-17-24-22-15-13-21(14-16-22)20-11-9-19(10-12-20)8-6-4-5-7-18(2)23/h3,9-16,18H,1,4-8,17H2,2H3
InChIKeyPHYIIUOPQJVRRS-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 56.38
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'}

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Related Compounds

3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70128253
3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine
CID 67638405
3-(4-prop-2-enoxyphenyl)propan-1-ol
CID 54214209
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]quinoline
CID 67637994
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
1-ethenoxy-4-(6-methylheptyl)benzene
CID 67713493
2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127597
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
2-(6-fluorohept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127599
3-(6-fluoroheptyl)-6-(4-prop-2-enylphenyl)pyridazine
CID 67637563

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene?
The IUPAC name of 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene (CID 67636516) is 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene.
What is the SMILES notation for 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene?
The canonical SMILES for 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene is C=CCOc1ccc(-c2ccc(CCCCCC(C)F)cc2)cc1.
What is the InChIKey of 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene?
The InChIKey is PHYIIUOPQJVRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO/c1-3-17-24-22-15-13-21(14-16-22)20-11-9-19(10-12-20)8-6-4-5-7-18(2)23/h3,9-16,18H,1,4-8,17H2,2H3.
What are the key properties of 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene?
1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene has a molecular weight of 326.46 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene is sourced from PubChem (CID 67636516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).