1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid

C56H61BrF2O4 — CID 158526207

IUPAC1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CCCCBr)cc3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC(=O)O)cc3)c(F)c2)cc1.O=C=O
InChIInChI=1S/C28H31FO2.C27H30BrF.CO2/c1-2-3-4-7-21-10-14-23(15-11-21)25-18-19-26(27(29)20-25)24-16-12-22(13-17-24)8-5-6-9-28(30)31;1-2-3-4-7-21-9-13-23(14-10-21)25-17-18-26(27(29)20-25)24-15-11-22(12-16-24)8-5-6-19-28;2-1-3/h10-20H,2-9H2,1H3,(H,30,31);9-18,20H,2-8,19H2,1H3;
InChIKeyHMUVKWJGVFGJFO-UHFFFAOYSA-N
MW916.00 g/mol
LogP15.72
Rot. Bonds21

About 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid

1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid (PubChem CID 158526207) has the molecular formula C56H61BrF2O4 and a molecular weight of 916.00 g/mol. Its IUPAC name is 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid
PubChem CID158526207
Molecular FormulaC56H61BrF2O4
Molecular Weight916.00 g/mol
Exact Mass914.37
IUPAC Name1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CCCCBr)cc3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC(=O)O)cc3)c(F)c2)cc1.O=C=O
InChIInChI=1S/C28H31FO2.C27H30BrF.CO2/c1-2-3-4-7-21-10-14-23(15-11-21)25-18-19-26(27(29)20-25)24-16-12-22(13-17-24)8-5-6-9-28(30)31;1-2-3-4-7-21-9-13-23(14-10-21)25-17-18-26(27(29)20-25)24-15-11-22(12-16-24)8-5-6-19-28;2-1-3/h10-20H,2-9H2,1H3,(H,30,31);9-18,20H,2-8,19H2,1H3;
InChIKeyHMUVKWJGVFGJFO-UHFFFAOYSA-N
XLogP15.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.00
LogP ≤ 515.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid
CID 70181075
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
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
1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331671
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid (CID 158526207) is 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid is CCCCCc1ccc(-c2ccc(-c3ccc(CCCCBr)cc3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC(=O)O)cc3)c(F)c2)cc1.O=C=O.
What is the InChIKey of 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid?
The InChIKey is HMUVKWJGVFGJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO2.C27H30BrF.CO2/c1-2-3-4-7-21-10-14-23(15-11-21)25-18-19-26(27(29)20-25)24-16-12-22(13-17-24)8-5-6-9-28(30)31;1-2-3-4-7-21-9-13-23(14-10-21)25-17-18-26(27(29)20-25)24-15-11-22(12-16-24)8-5-6-19-28;2-1-3/h10-20H,2-9H2,1H3,(H,30,31);9-18,20H,2-8,19H2,1H3;.
What are the key properties of 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid?
1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid has a molecular weight of 916.00 g/mol, XLogP of 15.72, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 158526207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).