phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate

C20H17FO3 — CID 177111762

IUPACphenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate
SMILESC#CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CCCC1
InChIInChI=1S/C20H17FO3/c1-2-20(12-6-7-13-20)24-18-14-15(10-11-17(18)21)19(22)23-16-8-4-3-5-9-16/h1,3-5,8-11,14H,6-7,12-13H2
InChIKeyFLKPJVBTBCCCGN-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.37
Rot. Bonds4

About phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate

phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate (PubChem CID 177111762) has the molecular formula C20H17FO3 and a molecular weight of 324.35 g/mol. Its IUPAC name is phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate.

Molecular Properties

Compound Namephenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate
PubChem CID177111762
Molecular FormulaC20H17FO3
Molecular Weight324.35 g/mol
Exact Mass324.12
IUPAC Namephenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate
SMILESC#CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CCCC1
InChIInChI=1S/C20H17FO3/c1-2-20(12-6-7-13-20)24-18-14-15(10-11-17(18)21)19(22)23-16-8-4-3-5-9-16/h1,3-5,8-11,14H,6-7,12-13H2
InChIKeyFLKPJVBTBCCCGN-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate
CID 177111138
phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
CID 177111795
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
CID 177111606
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
CID 177111714

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate?
The IUPAC name of phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate (CID 177111762) is phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate.
What is the SMILES notation for phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate?
The canonical SMILES for phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate is C#CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CCCC1.
What is the InChIKey of phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate?
The InChIKey is FLKPJVBTBCCCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO3/c1-2-20(12-6-7-13-20)24-18-14-15(10-11-17(18)21)19(22)23-16-8-4-3-5-9-16/h1,3-5,8-11,14H,6-7,12-13H2.
What are the key properties of phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate?
phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate has a molecular weight of 324.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate is sourced from PubChem (CID 177111762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).