1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate

C15H17FO4 — CID 91705018

IUPAC1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
SMILESO=C(CCC(=O)OC1CCCC1)Oc1ccccc1F
InChIInChI=1S/C15H17FO4/c16-12-7-3-4-8-13(12)20-15(18)10-9-14(17)19-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyFSWMHJTYSAIZKC-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.00
Rot. Bonds5

About 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate

1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate (PubChem CID 91705018) has the molecular formula C15H17FO4 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
PubChem CID91705018
Molecular FormulaC15H17FO4
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
SMILESO=C(CCC(=O)OC1CCCC1)Oc1ccccc1F
InChIInChI=1S/C15H17FO4/c16-12-7-3-4-8-13(12)20-15(18)10-9-14(17)19-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyFSWMHJTYSAIZKC-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-fluorophenyl) hexanedioate
CID 91704928
cyclohexyl 2-(2-fluorophenyl)acetate
CID 78840084
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754
(2-fluorophenyl) 5-(cyclohexylamino)-5-oxopentanoate
CID 4123166
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
CID 91732015
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
cyclopentyl 3-(2-aminophenoxy)propanoate
CID 61310999
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
cyclopentyl 3-[10-(3-cyclopentyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
CID 155659985
cyclobutyl 3-anilinopropanoate
CID 62217585

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate?
The IUPAC name of 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate (CID 91705018) is 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate.
What is the SMILES notation for 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate?
The canonical SMILES for 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate is O=C(CCC(=O)OC1CCCC1)Oc1ccccc1F.
What is the InChIKey of 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate?
The InChIKey is FSWMHJTYSAIZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4/c16-12-7-3-4-8-13(12)20-15(18)10-9-14(17)19-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate?
1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate has a molecular weight of 280.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate is sourced from PubChem (CID 91705018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).