2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol

C26H24ClF3N2O — CID 159819318

IUPAC2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1ccc(N2CCC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl
InChIInChI=1S/C26H24ClF3N2O/c1-25(2)11-12-32(19-8-9-20(22(27)14-19)23(31)15-33)24-10-5-17(13-21(24)25)16-3-6-18(7-4-16)26(28,29)30/h3-10,13-14,31,33H,11-12,15H2,1-2H3/b31-23+
InChIKeyTUPYLWCYBZYQQO-UQRQXUALSA-N
MW472.94 g/mol
LogP7.21
Rot. Bonds4

About 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol

2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol (PubChem CID 159819318) has the molecular formula C26H24ClF3N2O and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol.

Molecular Properties

Compound Name2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol
PubChem CID159819318
Molecular FormulaC26H24ClF3N2O
Molecular Weight472.94 g/mol
Exact Mass472.15
IUPAC Name2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1ccc(N2CCC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl
InChIInChI=1S/C26H24ClF3N2O/c1-25(2)11-12-32(19-8-9-20(22(27)14-19)23(31)15-33)24-10-5-17(13-21(24)25)16-3-6-18(7-4-16)26(28,29)30/h3-10,13-14,31,33H,11-12,15H2,1-2H3/b31-23+
InChIKeyTUPYLWCYBZYQQO-UQRQXUALSA-N
XLogP7.21
TPSA47.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol?
The IUPAC name of 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol (CID 159819318) is 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol.
What is the SMILES notation for 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol?
The canonical SMILES for 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol is [H]/N=C(\CO)c1ccc(N2CCC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol?
The InChIKey is TUPYLWCYBZYQQO-UQRQXUALSA-N. The full InChI is InChI=1S/C26H24ClF3N2O/c1-25(2)11-12-32(19-8-9-20(22(27)14-19)23(31)15-33)24-10-5-17(13-21(24)25)16-3-6-18(7-4-16)26(28,29)30/h3-10,13-14,31,33H,11-12,15H2,1-2H3/b31-23+.
What are the key properties of 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol?
2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol has a molecular weight of 472.94 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2-iminoethanol is sourced from PubChem (CID 159819318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).