2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

C26H26ClNO2 — CID 3117951

IUPAC2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C26H26ClNO2/c1-25(2)18-26(3,19-9-5-4-6-10-19)22-11-7-8-12-23(22)28(25)24(29)17-30-21-15-13-20(27)14-16-21/h4-16H,17-18H2,1-3H3
InChIKeyUFUXGGUPJNRYBQ-UHFFFAOYSA-N
MW419.95 g/mol
LogP6.24
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (PubChem CID 3117951) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
PubChem CID3117951
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Name2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C26H26ClNO2/c1-25(2)18-26(3,19-9-5-4-6-10-19)22-11-7-8-12-23(22)28(25)24(29)17-30-21-15-13-20(27)14-16-21/h4-16H,17-18H2,1-3H3
InChIKeyUFUXGGUPJNRYBQ-UHFFFAOYSA-N
XLogP6.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (CID 3117951) is 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is CC1(c2ccccc2)CC(C)(C)N(C(=O)COc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The InChIKey is UFUXGGUPJNRYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-25(2)18-26(3,19-9-5-4-6-10-19)22-11-7-8-12-23(22)28(25)24(29)17-30-21-15-13-20(27)14-16-21/h4-16H,17-18H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone has a molecular weight of 419.95 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is sourced from PubChem (CID 3117951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).