(2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C26H22FNO5 — CID 23847186

IUPAC(2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCc3ccccc3F)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C26H22FNO5/c1-30-23-12-17(13-24(31-2)25(23)32-3)22-14-19(18-9-5-7-11-21(18)28-22)26(29)33-15-16-8-4-6-10-20(16)27/h4-14H,15H2,1-3H3
InChIKeyASUMNDRFHVGVIF-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.42
Rot. Bonds7

About (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

(2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 23847186) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID23847186
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name(2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCc3ccccc3F)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C26H22FNO5/c1-30-23-12-17(13-24(31-2)25(23)32-3)22-14-19(18-9-5-7-11-21(18)28-22)26(29)33-15-16-8-4-6-10-20(16)27/h4-14H,15H2,1-3H3
InChIKeyASUMNDRFHVGVIF-UHFFFAOYSA-N
XLogP5.42
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 23847186) is (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)OCc3ccccc3F)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is ASUMNDRFHVGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-30-23-12-17(13-24(31-2)25(23)32-3)22-14-19(18-9-5-7-11-21(18)28-22)26(29)33-15-16-8-4-6-10-20(16)27/h4-14H,15H2,1-3H3.
What are the key properties of (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
(2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 447.46 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23847186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).