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

C27H43FO5 — CID 91706434

IUPAC1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C27H43FO5/c1-5-8-9-10-11-12-13-14-15-16-17-20-32-25(29)27(6-2,7-3)26(30)33-23-19-18-22(28)21-24(23)31-4/h18-19,21H,5-17,20H2,1-4H3
InChIKeyQEHHAQKQZXZJTC-UHFFFAOYSA-N
MW466.63 g/mol
LogP7.40
Rot. Bonds18

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

1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate (PubChem CID 91706434) has the molecular formula C27H43FO5 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
PubChem CID91706434
Molecular FormulaC27H43FO5
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C27H43FO5/c1-5-8-9-10-11-12-13-14-15-16-17-20-32-25(29)27(6-2,7-3)26(30)33-23-19-18-22(28)21-24(23)31-4/h18-19,21H,5-17,20H2,1-4H3
InChIKeyQEHHAQKQZXZJTC-UHFFFAOYSA-N
XLogP7.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 57.40
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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Related Compounds

bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
CID 91695235
1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
CID 91705501
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737004
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate (CID 91706434) is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC.
What is the InChIKey of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate?
The InChIKey is QEHHAQKQZXZJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FO5/c1-5-8-9-10-11-12-13-14-15-16-17-20-32-25(29)27(6-2,7-3)26(30)33-23-19-18-22(28)21-24(23)31-4/h18-19,21H,5-17,20H2,1-4H3.
What are the key properties of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate?
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate has a molecular weight of 466.63 g/mol, XLogP of 7.40, 18 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-tridecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).