4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol

C23H33FO3 — CID 22951145

IUPAC4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol
SMILESCCC/C=C/CCC1C(O)CC(F)C1/C=C/C(O)COc1cccc(C)c1
InChIInChI=1S/C23H33FO3/c1-3-4-5-6-7-11-21-20(22(24)15-23(21)26)13-12-18(25)16-27-19-10-8-9-17(2)14-19/h5-6,8-10,12-14,18,20-23,25-26H,3-4,7,11,15-16H2,1-2H3/b6-5+,13-12+
InChIKeyVTRBBRAXTJESNF-LHELVOSYSA-N
MW376.51 g/mol
LogP4.76
Rot. Bonds10

About 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol

4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol (PubChem CID 22951145) has the molecular formula C23H33FO3 and a molecular weight of 376.51 g/mol. Its IUPAC name is 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol
PubChem CID22951145
Molecular FormulaC23H33FO3
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol
SMILESCCC/C=C/CCC1C(O)CC(F)C1/C=C/C(O)COc1cccc(C)c1
InChIInChI=1S/C23H33FO3/c1-3-4-5-6-7-11-21-20(22(24)15-23(21)26)13-12-18(25)16-27-19-10-8-9-17(2)14-19/h5-6,8-10,12-14,18,20-23,25-26H,3-4,7,11,15-16H2,1-2H3/b6-5+,13-12+
InChIKeyVTRBBRAXTJESNF-LHELVOSYSA-N
XLogP4.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol
CID 59951921
4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
CID 18718299
4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
1-(3-methylphenoxy)butan-2-ol
CID 13089920
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061
2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol?
The IUPAC name of 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol (CID 22951145) is 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol.
What is the SMILES notation for 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol?
The canonical SMILES for 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol is CCC/C=C/CCC1C(O)CC(F)C1/C=C/C(O)COc1cccc(C)c1.
What is the InChIKey of 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol?
The InChIKey is VTRBBRAXTJESNF-LHELVOSYSA-N. The full InChI is InChI=1S/C23H33FO3/c1-3-4-5-6-7-11-21-20(22(24)15-23(21)26)13-12-18(25)16-27-19-10-8-9-17(2)14-19/h5-6,8-10,12-14,18,20-23,25-26H,3-4,7,11,15-16H2,1-2H3/b6-5+,13-12+.
What are the key properties of 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol?
4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol has a molecular weight of 376.51 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol is sourced from PubChem (CID 22951145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).