1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate

C18H25FO5 — CID 91708934

IUPAC1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C18H25FO5/c1-5-8-11-23-16(20)18(6-2,7-3)17(21)24-14-10-9-13(19)12-15(14)22-4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyAZMZSPAXYZMXGU-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.89
Rot. Bonds9

About 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate

1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate (PubChem CID 91708934) has the molecular formula C18H25FO5 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
PubChem CID91708934
Molecular FormulaC18H25FO5
Molecular Weight340.39 g/mol
Exact Mass340.17
IUPAC Name1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C18H25FO5/c1-5-8-11-23-16(20)18(6-2,7-3)17(21)24-14-10-9-13(19)12-15(14)22-4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyAZMZSPAXYZMXGU-UHFFFAOYSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate (CID 91708934) is 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate is CCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC.
What is the InChIKey of 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
The InChIKey is AZMZSPAXYZMXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO5/c1-5-8-11-23-16(20)18(6-2,7-3)17(21)24-14-10-9-13(19)12-15(14)22-4/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate has a molecular weight of 340.39 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91708934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).