[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate

C28H28F2O3 — CID 22630263

IUPAC[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate
SMILESCCCCCOc1ccc2c(c1)C(F)(F)c1cc(CCc3ccc(OC(C)=O)cc3)ccc1-2
InChIInChI=1S/C28H28F2O3/c1-3-4-5-16-32-23-13-15-25-24-14-10-21(17-26(24)28(29,30)27(25)18-23)7-6-20-8-11-22(12-9-20)33-19(2)31/h8-15,17-18H,3-7,16H2,1-2H3
InChIKeyWHEADCQGNVPKKL-UHFFFAOYSA-N
MW450.53 g/mol
LogP7.09
Rot. Bonds9

About [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate

[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate (PubChem CID 22630263) has the molecular formula C28H28F2O3 and a molecular weight of 450.53 g/mol. Its IUPAC name is [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate
PubChem CID22630263
Molecular FormulaC28H28F2O3
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate
SMILESCCCCCOc1ccc2c(c1)C(F)(F)c1cc(CCc3ccc(OC(C)=O)cc3)ccc1-2
InChIInChI=1S/C28H28F2O3/c1-3-4-5-16-32-23-13-15-25-24-14-10-21(17-26(24)28(29,30)27(25)18-23)7-6-20-8-11-22(12-9-20)33-19(2)31/h8-15,17-18H,3-7,16H2,1-2H3
InChIKeyWHEADCQGNVPKKL-UHFFFAOYSA-N
XLogP7.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 57.09
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

Estradiol Dipropionate
CID 8225
Estradiol, diacetate
CID 66431
2-[(1S)-5-{3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455681
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 91801188
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 118144982
5,7-Dimethyl-4-phenyl-6-(p-tolyl)chromen-2-one
CID 6540169
2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 23111668
2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 44223813
(1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
CID 67359903
(1'R,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 68265494
beta-Estradiol diacetate
CID 3264

Frequently Asked Questions

What is the IUPAC name of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate?
The IUPAC name of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate (CID 22630263) is [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate?
The canonical SMILES for [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate is CCCCCOc1ccc2c(c1)C(F)(F)c1cc(CCc3ccc(OC(C)=O)cc3)ccc1-2.
What is the InChIKey of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate?
The InChIKey is WHEADCQGNVPKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O3/c1-3-4-5-16-32-23-13-15-25-24-14-10-21(17-26(24)28(29,30)27(25)18-23)7-6-20-8-11-22(12-9-20)33-19(2)31/h8-15,17-18H,3-7,16H2,1-2H3.
What are the key properties of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate?
[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate has a molecular weight of 450.53 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] acetate is sourced from PubChem (CID 22630263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).