prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H18F3NO3 — CID 169116381

IUPACprop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(C)OC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H18F3NO3/c1-13(2)26-19(25)24-10-9-14-3-6-18(11-15(14)12-24)27-17-7-4-16(5-8-17)20(21,22)23/h3-8,11H,1,9-10,12H2,2H3
InChIKeyCVLBFCMEJWVHAB-UHFFFAOYSA-N
MW377.36 g/mol
LogP5.53
Rot. Bonds3

About prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169116381) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169116381
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nameprop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(C)OC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H18F3NO3/c1-13(2)26-19(25)24-10-9-14-3-6-18(11-15(14)12-24)27-17-7-4-16(5-8-17)20(21,22)23/h3-8,11H,1,9-10,12H2,2H3
InChIKeyCVLBFCMEJWVHAB-UHFFFAOYSA-N
XLogP5.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169116390
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 169116159
prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 89386831
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130078
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174238128

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169116381) is prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C(C)OC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CVLBFCMEJWVHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-13(2)26-19(25)24-10-9-14-3-6-18(11-15(14)12-24)27-17-7-4-16(5-8-17)20(21,22)23/h3-8,11H,1,9-10,12H2,2H3.
What are the key properties of prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169116381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).