(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate

C26H20F3NO4 — CID 53092886

IUPAC(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cn(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H20F3NO4/c1-2-14-33-19-10-12-20(13-11-19)34-25(32)23-16-30(24(31)22-9-4-3-8-21(22)23)18-7-5-6-17(15-18)26(27,28)29/h3-13,15-16H,2,14H2,1H3
InChIKeyYKDOMJPCENLPQM-UHFFFAOYSA-N
MW467.44 g/mol
LogP6.02
Rot. Bonds6

About (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate

(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate (PubChem CID 53092886) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
PubChem CID53092886
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cn(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H20F3NO4/c1-2-14-33-19-10-12-20(13-11-19)34-25(32)23-16-30(24(31)22-9-4-3-8-21(22)23)18-7-5-6-17(15-18)26(27,28)29/h3-13,15-16H,2,14H2,1H3
InChIKeyYKDOMJPCENLPQM-UHFFFAOYSA-N
XLogP6.02
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092867
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882
(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
CID 53092826
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate
CID 53092798
1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 14891662
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
CID 53092777

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
The IUPAC name of (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate (CID 53092886) is (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate is CCCOc1ccc(OC(=O)c2cn(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
The InChIKey is YKDOMJPCENLPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c1-2-14-33-19-10-12-20(13-11-19)34-25(32)23-16-30(24(31)22-9-4-3-8-21(22)23)18-7-5-6-17(15-18)26(27,28)29/h3-13,15-16H,2,14H2,1H3.
What are the key properties of (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate has a molecular weight of 467.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate is sourced from PubChem (CID 53092886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).