4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene

C29H35F — CID 19906913

IUPAC4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
SMILESCCCCCc1ccc(CCc2ccc(-c3ccc(CCCC)cc3F)cc2)cc1
InChIInChI=1S/C29H35F/c1-3-5-7-9-23-10-12-24(13-11-23)14-15-25-16-19-27(20-17-25)28-21-18-26(8-6-4-2)22-29(28)30/h10-13,16-22H,3-9,14-15H2,1-2H3
InChIKeyNIILOLCUPJUKSU-UHFFFAOYSA-N
MW402.60 g/mol
LogP8.35
Rot. Bonds11

About 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene

4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene (PubChem CID 19906913) has the molecular formula C29H35F and a molecular weight of 402.60 g/mol. Its IUPAC name is 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
PubChem CID19906913
Molecular FormulaC29H35F
Molecular Weight402.60 g/mol
Exact Mass402.27
IUPAC Name4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
SMILESCCCCCc1ccc(CCc2ccc(-c3ccc(CCCC)cc3F)cc2)cc1
InChIInChI=1S/C29H35F/c1-3-5-7-9-23-10-12-24(13-11-23)14-15-25-16-19-27(20-17-25)28-21-18-26(8-6-4-2)22-29(28)30/h10-13,16-22H,3-9,14-15H2,1-2H3
InChIKeyNIILOLCUPJUKSU-UHFFFAOYSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
CID 19859113

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene?
The IUPAC name of 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene (CID 19906913) is 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene.
What is the SMILES notation for 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene?
The canonical SMILES for 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene is CCCCCc1ccc(CCc2ccc(-c3ccc(CCCC)cc3F)cc2)cc1.
What is the InChIKey of 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene?
The InChIKey is NIILOLCUPJUKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F/c1-3-5-7-9-23-10-12-24(13-11-23)14-15-25-16-19-27(20-17-25)28-21-18-26(8-6-4-2)22-29(28)30/h10-13,16-22H,3-9,14-15H2,1-2H3.
What are the key properties of 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene?
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene has a molecular weight of 402.60 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene is sourced from PubChem (CID 19906913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).