1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate

C31H45FO3 — CID 19013929

IUPAC1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CF)CCCCCCCC)cc2)cc1
InChIInChI=1S/C31H45FO3/c1-3-5-7-9-11-13-15-30(25-32)35-31(33)28-18-16-26(17-19-28)27-20-22-29(23-21-27)34-24-14-12-10-8-6-4-2/h16-23,30H,3-15,24-25H2,1-2H3
InChIKeyUUJCOVHPEPHVST-UHFFFAOYSA-N
MW484.70 g/mol
LogP9.34
Rot. Bonds19

About 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate

1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate (PubChem CID 19013929) has the molecular formula C31H45FO3 and a molecular weight of 484.70 g/mol. Its IUPAC name is 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate
PubChem CID19013929
Molecular FormulaC31H45FO3
Molecular Weight484.70 g/mol
Exact Mass484.34
IUPAC Name1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CF)CCCCCCCC)cc2)cc1
InChIInChI=1S/C31H45FO3/c1-3-5-7-9-11-13-15-30(25-32)35-31(33)28-18-16-26(17-19-28)27-20-22-29(23-21-27)34-24-14-12-10-8-6-4-2/h16-23,30H,3-15,24-25H2,1-2H3
InChIKeyUUJCOVHPEPHVST-UHFFFAOYSA-N
XLogP9.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 59.34
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

[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 15123955
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[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
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 139715977

Frequently Asked Questions

What is the IUPAC name of 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate?
The IUPAC name of 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate (CID 19013929) is 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CF)CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate?
The InChIKey is UUJCOVHPEPHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FO3/c1-3-5-7-9-11-13-15-30(25-32)35-31(33)28-18-16-26(17-19-28)27-20-22-29(23-21-27)34-24-14-12-10-8-6-4-2/h16-23,30H,3-15,24-25H2,1-2H3.
What are the key properties of 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate?
1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate has a molecular weight of 484.70 g/mol, XLogP of 9.34, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 19013929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).