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

C21H31FO5 — CID 91706182

IUPAC1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C21H31FO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-17-13-12-16(22)15-18(17)25-4/h12-13,15H,5-11,14H2,1-4H3
InChIKeyNOZNEOOMOQEIBJ-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.06
Rot. Bonds12

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

1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate (PubChem CID 91706182) has the molecular formula C21H31FO5 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate
PubChem CID91706182
Molecular FormulaC21H31FO5
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C21H31FO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-17-13-12-16(22)15-18(17)25-4/h12-13,15H,5-11,14H2,1-4H3
InChIKeyNOZNEOOMOQEIBJ-UHFFFAOYSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.06
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-heptyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate (CID 91706182) is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC.
What is the InChIKey of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The InChIKey is NOZNEOOMOQEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-17-13-12-16(22)15-18(17)25-4/h12-13,15H,5-11,14H2,1-4H3.
What are the key properties of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate?
1-O-(4-fluoro-2-methoxyphenyl) 3-O-heptyl 2,2-diethylpropanedioate has a molecular weight of 382.47 g/mol, XLogP of 5.06, 12 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-heptyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91706182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).