[3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate

C24H22F3NO6 — CID 139730227

IUPAC[3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)cc(OC)c1OCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H22F3NO6/c1-30-19-13-18(34-23(29)16-7-4-3-5-8-16)14-20(31-2)22(19)33-12-6-11-32-21-10-9-17(15-28-21)24(25,26)27/h3-5,7-10,13-15H,6,11-12H2,1-2H3
InChIKeyJUQLGYCEQDXDBW-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.18
Rot. Bonds10

About [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate

[3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate (PubChem CID 139730227) has the molecular formula C24H22F3NO6 and a molecular weight of 477.44 g/mol. Its IUPAC name is [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate.

Molecular Properties

Compound Name[3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate
PubChem CID139730227
Molecular FormulaC24H22F3NO6
Molecular Weight477.44 g/mol
Exact Mass477.14
IUPAC Name[3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)cc(OC)c1OCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H22F3NO6/c1-30-19-13-18(34-23(29)16-7-4-3-5-8-16)14-20(31-2)22(19)33-12-6-11-32-21-10-9-17(15-28-21)24(25,26)27/h3-5,7-10,13-15H,6,11-12H2,1-2H3
InChIKeyJUQLGYCEQDXDBW-UHFFFAOYSA-N
XLogP5.18
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6k)
CID 118988684
1-(3-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6l)
CID 118988685
1-(2,3-Difluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6n)
CID 118988687
1-(2,6-Difluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6o)
CID 118988688
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
(E)-3-(4-ethoxy-3,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 118491249
(E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 144953608
(E)-3-(3,4-diethoxy-5-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 144953612
(E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one
CID 144953614
1-(4-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6m)
CID 118988686
4-Pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide
CID 10370136
Pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride
CID 2912682

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate?
The IUPAC name of [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate (CID 139730227) is [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate.
What is the SMILES notation for [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate?
The canonical SMILES for [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate is COc1cc(OC(=O)c2ccccc2)cc(OC)c1OCCCOc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate?
The InChIKey is JUQLGYCEQDXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO6/c1-30-19-13-18(34-23(29)16-7-4-3-5-8-16)14-20(31-2)22(19)33-12-6-11-32-21-10-9-17(15-28-21)24(25,26)27/h3-5,7-10,13-15H,6,11-12H2,1-2H3.
What are the key properties of [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate?
[3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate has a molecular weight of 477.44 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate is sourced from PubChem (CID 139730227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).