butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate

C21H18F3NO4 — CID 91075873

IUPACbutyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cc2ccc(Oc3cccc(OC(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H18F3NO4/c1-2-3-9-27-20(26)19-11-14-7-8-17(10-15(14)13-25-19)28-16-5-4-6-18(12-16)29-21(22,23)24/h4-8,10-13H,2-3,9H2,1H3
InChIKeyXKVBBWFEUKVKMX-UHFFFAOYSA-N
MW405.37 g/mol
LogP5.88
Rot. Bonds7

About butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate

butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate (PubChem CID 91075873) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate
PubChem CID91075873
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Namebutyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cc2ccc(Oc3cccc(OC(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H18F3NO4/c1-2-3-9-27-20(26)19-11-14-7-8-17(10-15(14)13-25-19)28-16-5-4-6-18(12-16)29-21(22,23)24/h4-8,10-13H,2-3,9H2,1H3
InChIKeyXKVBBWFEUKVKMX-UHFFFAOYSA-N
XLogP5.88
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

T-1032 free base
CID 5369
Methyl 2-(4-aminophenyl)-1,2-dihydro-1-oxo-7-(2-pyridinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-3-isoquinolinecarboxylate dihydrochloride
CID 22452607
Methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
CID 45264540
3-Methyl quinoline, 8c
CID 44472986
5-(Naphthalen-2-yloxymethyl)-furan-2-carboxylic acid pyridin-2-ylmethyl ester
CID 1084340
Methanone, (4-methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)-
CID 158703
2-(4-Amino-phenyl)-1-oxo-7-(2-pyridin-2-yl-ethoxy)-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11135635
ethyl 6-phenylmethoxy-9H-indeno[2,1-c]pyridine-3-carboxylate
CID 44581812
Methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 118715289
Methyl 2-methyl-4-(13-quinolin-1-ium-1-yltridecoxy)benzoate bromide
CID 145965181
Methyl 6,7-dimethoxyisoquinoline-3-carboxylate
CID 11096910
Methyl 6-[(2-naphthalenyloxy)methyl]-2-pyridinecarboxylate
CID 155153752

Frequently Asked Questions

What is the IUPAC name of butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate?
The IUPAC name of butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate (CID 91075873) is butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate?
The canonical SMILES for butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate is CCCCOC(=O)c1cc2ccc(Oc3cccc(OC(F)(F)F)c3)cc2cn1.
What is the InChIKey of butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate?
The InChIKey is XKVBBWFEUKVKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-2-3-9-27-20(26)19-11-14-7-8-17(10-15(14)13-25-19)28-16-5-4-6-18(12-16)29-21(22,23)24/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate?
butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate has a molecular weight of 405.37 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylate is sourced from PubChem (CID 91075873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).