[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate

C31H35FO2 — CID 157333452

IUPAC[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OCc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)cc2F)cc1
InChIInChI=1S/C31H35FO2/c1-4-6-7-8-10-24-11-15-26(16-12-24)28-19-20-29(30(32)21-28)27-17-13-25(14-18-27)22-34-31(33)23(3)9-5-2/h11-21H,3-10,22H2,1-2H3
InChIKeyBFODZDLGUKAKOY-UHFFFAOYSA-N
MW458.62 g/mol
LogP8.68
Rot. Bonds12

About [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate

[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate (PubChem CID 157333452) has the molecular formula C31H35FO2 and a molecular weight of 458.62 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
PubChem CID157333452
Molecular FormulaC31H35FO2
Molecular Weight458.62 g/mol
Exact Mass458.26
IUPAC Name[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OCc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)cc2F)cc1
InChIInChI=1S/C31H35FO2/c1-4-6-7-8-10-24-11-15-26(16-12-24)28-19-20-29(30(32)21-28)27-17-13-25(14-18-27)22-34-31(33)23(3)9-5-2/h11-21H,3-10,22H2,1-2H3
InChIKeyBFODZDLGUKAKOY-UHFFFAOYSA-N
XLogP8.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate
CID 139571947
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
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
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate?
The IUPAC name of [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate (CID 157333452) is [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate.
What is the SMILES notation for [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate?
The canonical SMILES for [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate is C=C(CCC)C(=O)OCc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)cc2F)cc1.
What is the InChIKey of [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate?
The InChIKey is BFODZDLGUKAKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO2/c1-4-6-7-8-10-24-11-15-26(16-12-24)28-19-20-29(30(32)21-28)27-17-13-25(14-18-27)22-34-31(33)23(3)9-5-2/h11-21H,3-10,22H2,1-2H3.
What are the key properties of [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate?
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate has a molecular weight of 458.62 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate is sourced from PubChem (CID 157333452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).