methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate

C13H15F3O4 — CID 68559841

IUPACmethyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
SMILESCOCCCOc1cc(C(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-18-6-3-7-20-11-8-9(12(17)19-2)4-5-10(11)13(14,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIAHZLNIFTKXVSM-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.91
Rot. Bonds6

About methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate

methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate (PubChem CID 68559841) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
PubChem CID68559841
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
SMILESCOCCCOc1cc(C(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-18-6-3-7-20-11-8-9(12(17)19-2)4-5-10(11)13(14,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIAHZLNIFTKXVSM-UHFFFAOYSA-N
XLogP2.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
CID 145169423
CID 145169423
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
N'-hydroxy-4-(3-methoxypropoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468061
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate (CID 68559841) is methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate is COCCCOc1cc(C(=O)OC)ccc1C(F)(F)F.
What is the InChIKey of methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate?
The InChIKey is IAHZLNIFTKXVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-18-6-3-7-20-11-8-9(12(17)19-2)4-5-10(11)13(14,15)16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate?
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate has a molecular weight of 292.25 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 68559841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).