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

C20H29FO5 — CID 91705502

IUPAC1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C20H29FO5/c1-5-8-9-10-13-25-18(22)20(6-2,7-3)19(23)26-16-12-11-15(21)14-17(16)24-4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyZGGLXTPQIQFBIG-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.67
Rot. Bonds11

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

1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate (PubChem CID 91705502) has the molecular formula C20H29FO5 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
PubChem CID91705502
Molecular FormulaC20H29FO5
Molecular Weight368.45 g/mol
Exact Mass368.20
IUPAC Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C20H29FO5/c1-5-8-9-10-13-25-18(22)20(6-2,7-3)19(23)26-16-12-11-15(21)14-17(16)24-4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyZGGLXTPQIQFBIG-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.67
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-hexyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate (CID 91705502) is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC.
What is the InChIKey of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The InChIKey is ZGGLXTPQIQFBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO5/c1-5-8-9-10-13-25-18(22)20(6-2,7-3)19(23)26-16-12-11-15(21)14-17(16)24-4/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate?
1-O-(4-fluoro-2-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate has a molecular weight of 368.45 g/mol, XLogP of 4.67, 11 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-hexyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).