ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate

C31H37FO3 — CID 101062327

IUPACethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC(=O)OCC)cc3)cc2F)cc1
InChIInChI=1S/C31H37FO3/c1-3-5-6-7-10-24-12-14-26(15-13-24)29-21-18-27(23-30(29)32)25-16-19-28(20-17-25)35-22-9-8-11-31(33)34-4-2/h12-21,23H,3-11,22H2,1-2H3
InChIKeyHTQOVKXUUKDUFC-UHFFFAOYSA-N
MW476.63 g/mol
LogP8.39
Rot. Bonds14

About ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate

ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate (PubChem CID 101062327) has the molecular formula C31H37FO3 and a molecular weight of 476.63 g/mol. Its IUPAC name is ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
PubChem CID101062327
Molecular FormulaC31H37FO3
Molecular Weight476.63 g/mol
Exact Mass476.27
IUPAC Nameethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC(=O)OCC)cc3)cc2F)cc1
InChIInChI=1S/C31H37FO3/c1-3-5-6-7-10-24-12-14-26(15-13-24)29-21-18-27(23-30(29)32)25-16-19-28(20-17-25)35-22-9-8-11-31(33)34-4-2/h12-21,23H,3-11,22H2,1-2H3
InChIKeyHTQOVKXUUKDUFC-UHFFFAOYSA-N
XLogP8.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate (CID 101062327) is ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate is CCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC(=O)OCC)cc3)cc2F)cc1.
What is the InChIKey of ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate?
The InChIKey is HTQOVKXUUKDUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO3/c1-3-5-6-7-10-24-12-14-26(15-13-24)29-21-18-27(23-30(29)32)25-16-19-28(20-17-25)35-22-9-8-11-31(33)34-4-2/h12-21,23H,3-11,22H2,1-2H3.
What are the key properties of ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate?
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate has a molecular weight of 476.63 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate is sourced from PubChem (CID 101062327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).