2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C27H24FNO6 — CID 5031571

IUPAC2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCCOc3ccccc3F)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H24FNO6/c1-31-24-14-17(15-25(32-2)26(24)33-3)22-16-19(18-8-4-6-10-21(18)29-22)27(30)35-13-12-34-23-11-7-5-9-20(23)28/h4-11,14-16H,12-13H2,1-3H3
InChIKeyYXHRSVFJOXKKQI-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.30
Rot. Bonds9

About 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 5031571) has the molecular formula C27H24FNO6 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID5031571
Molecular FormulaC27H24FNO6
Molecular Weight477.49 g/mol
Exact Mass477.16
IUPAC Name2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCCOc3ccccc3F)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H24FNO6/c1-31-24-14-17(15-25(32-2)26(24)33-3)22-16-19(18-8-4-6-10-21(18)29-22)27(30)35-13-12-34-23-11-7-5-9-20(23)28/h4-11,14-16H,12-13H2,1-3H3
InChIKeyYXHRSVFJOXKKQI-UHFFFAOYSA-N
XLogP5.30
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 5031571) is 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)OCCOc3ccccc3F)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is YXHRSVFJOXKKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO6/c1-31-24-14-17(15-25(32-2)26(24)33-3)22-16-19(18-8-4-6-10-21(18)29-22)27(30)35-13-12-34-23-11-7-5-9-20(23)28/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 477.49 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 5031571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).