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

C19H27FO5 — CID 91709127

IUPAC1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C19H27FO5/c1-5-8-9-12-24-17(21)19(6-2,7-3)18(22)25-15-11-10-14(20)13-16(15)23-4/h10-11,13H,5-9,12H2,1-4H3
InChIKeyPKUIGTWTFLUFNU-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.28
Rot. Bonds10

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

1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91709127) has the molecular formula C19H27FO5 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91709127
Molecular FormulaC19H27FO5
Molecular Weight354.42 g/mol
Exact Mass354.18
IUPAC Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C19H27FO5/c1-5-8-9-12-24-17(21)19(6-2,7-3)18(22)25-15-11-10-14(20)13-16(15)23-4/h10-11,13H,5-9,12H2,1-4H3
InChIKeyPKUIGTWTFLUFNU-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.28
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-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91709127) is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC.
What is the InChIKey of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is PKUIGTWTFLUFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO5/c1-5-8-9-12-24-17(21)19(6-2,7-3)18(22)25-15-11-10-14(20)13-16(15)23-4/h10-11,13H,5-9,12H2,1-4H3.
What are the key properties of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 354.42 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).