decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate

C32H47FO3 — CID 14692467

IUPACdecyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OCCCCC[C@@H](C)CC)c(F)c2)cc1
InChIInChI=1S/C32H47FO3/c1-4-6-7-8-9-10-11-14-24-36-32(34)28-19-17-27(18-20-28)29-21-22-31(30(33)25-29)35-23-15-12-13-16-26(3)5-2/h17-22,25-26H,4-16,23-24H2,1-3H3/t26-/m0/s1
InChIKeyVQOOPKKJLGWVFG-SANMLTNESA-N
MW498.72 g/mol
LogP9.78
Rot. Bonds19

About decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate

decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate (PubChem CID 14692467) has the molecular formula C32H47FO3 and a molecular weight of 498.72 g/mol. Its IUPAC name is decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate.

Molecular Properties

Compound Namedecyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
PubChem CID14692467
Molecular FormulaC32H47FO3
Molecular Weight498.72 g/mol
Exact Mass498.35
IUPAC Namedecyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OCCCCC[C@@H](C)CC)c(F)c2)cc1
InChIInChI=1S/C32H47FO3/c1-4-6-7-8-9-10-11-14-24-36-32(34)28-19-17-27(18-20-28)29-21-22-31(30(33)25-29)35-23-15-12-13-16-26(3)5-2/h17-22,25-26H,4-16,23-24H2,1-3H3/t26-/m0/s1
InChIKeyVQOOPKKJLGWVFG-SANMLTNESA-N
XLogP9.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 59.78
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

[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 14533601
1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248151
1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248140
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid
CID 102292796
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 77380178

Frequently Asked Questions

What is the IUPAC name of decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
The IUPAC name of decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate (CID 14692467) is decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate.
What is the SMILES notation for decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
The canonical SMILES for decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate is CCCCCCCCCCOC(=O)c1ccc(-c2ccc(OCCCCC[C@@H](C)CC)c(F)c2)cc1.
What is the InChIKey of decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
The InChIKey is VQOOPKKJLGWVFG-SANMLTNESA-N. The full InChI is InChI=1S/C32H47FO3/c1-4-6-7-8-9-10-11-14-24-36-32(34)28-19-17-27(18-20-28)29-21-22-31(30(33)25-29)35-23-15-12-13-16-26(3)5-2/h17-22,25-26H,4-16,23-24H2,1-3H3/t26-/m0/s1.
What are the key properties of decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate has a molecular weight of 498.72 g/mol, XLogP of 9.78, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate is sourced from PubChem (CID 14692467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).