(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

C27H24F3NO3 — CID 118184782

IUPAC(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C27H24F3NO3/c1-26(21-7-2-18(3-8-21)6-13-25(33)34)24-12-11-23(32)16-20(24)14-15-31(26)22-9-4-19(5-10-22)17-27(28,29)30/h2-13,16,32H,14-15,17H2,1H3,(H,33,34)/b13-6+
InChIKeyWLVHUKYOBBZMCH-AWNIVKPZSA-N
MW467.49 g/mol
LogP5.92
Rot. Bonds5

About (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 118184782) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID118184782
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C27H24F3NO3/c1-26(21-7-2-18(3-8-21)6-13-25(33)34)24-12-11-23(32)16-20(24)14-15-31(26)22-9-4-19(5-10-22)17-27(28,29)30/h2-13,16,32H,14-15,17H2,1H3,(H,33,34)/b13-6+
InChIKeyWLVHUKYOBBZMCH-AWNIVKPZSA-N
XLogP5.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3024714
(E)-3-[4-[2-[4-(cyclopropylmethyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 91810785
Tetrahydroisoquinoline 40
CID 118166622
(E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118166698
(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118166734
(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118184741
(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118184777
(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127033598
2-(3-Fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11339036
1-[4-(3,4-Dimethylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11350495
1-[4-(4-Ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11350836
1-[4-(1-Methylpiperidin-4-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11361524

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 118184782) is (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is WLVHUKYOBBZMCH-AWNIVKPZSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-26(21-7-2-18(3-8-21)6-13-25(33)34)24-12-11-23(32)16-20(24)14-15-31(26)22-9-4-19(5-10-22)17-27(28,29)30/h2-13,16,32H,14-15,17H2,1H3,(H,33,34)/b13-6+.
What are the key properties of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 467.49 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118184782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).