[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate

C34H51FO3 — CID 54398118

IUPAC[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(F)CC(C)C)cc2)cc1
InChIInChI=1S/C34H51FO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-31-22-18-29(19-23-31)30-20-24-32(25-21-30)38-34(36)33(35)27-28(2)3/h18-25,28,33H,4-17,26-27H2,1-3H3
InChIKeyVLLVHTDHFUVZAE-UHFFFAOYSA-N
MW526.78 g/mol
LogP10.50
Rot. Bonds21

About [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate

[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate (PubChem CID 54398118) has the molecular formula C34H51FO3 and a molecular weight of 526.78 g/mol. Its IUPAC name is [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate.

Molecular Properties

Compound Name[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
PubChem CID54398118
Molecular FormulaC34H51FO3
Molecular Weight526.78 g/mol
Exact Mass526.38
IUPAC Name[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(F)CC(C)C)cc2)cc1
InChIInChI=1S/C34H51FO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-31-22-18-29(19-23-31)30-20-24-32(25-21-30)38-34(36)33(35)27-28(2)3/h18-25,28,33H,4-17,26-27H2,1-3H3
InChIKeyVLLVHTDHFUVZAE-UHFFFAOYSA-N
XLogP10.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.78
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
CID 139672863
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate?
The IUPAC name of [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate (CID 54398118) is [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate.
What is the SMILES notation for [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate?
The canonical SMILES for [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate is CCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(F)CC(C)C)cc2)cc1.
What is the InChIKey of [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate?
The InChIKey is VLLVHTDHFUVZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51FO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-31-22-18-29(19-23-31)30-20-24-32(25-21-30)38-34(36)33(35)27-28(2)3/h18-25,28,33H,4-17,26-27H2,1-3H3.
What are the key properties of [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate?
[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate has a molecular weight of 526.78 g/mol, XLogP of 10.50, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate is sourced from PubChem (CID 54398118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).