1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone

C28H30ClNO2 — CID 3788442

IUPAC1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)cc1
InChIInChI=1S/C28H30ClNO2/c1-5-20-10-16-23(17-11-20)32-18-26(31)30-25-9-7-6-8-24(25)28(4,19-27(30,2)3)21-12-14-22(29)15-13-21/h6-17H,5,18-19H2,1-4H3
InChIKeyFOFXZXXFJVYFJG-UHFFFAOYSA-N
MW448.01 g/mol
LogP6.80
Rot. Bonds5

About 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone

1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone (PubChem CID 3788442) has the molecular formula C28H30ClNO2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone
PubChem CID3788442
Molecular FormulaC28H30ClNO2
Molecular Weight448.01 g/mol
Exact Mass447.20
IUPAC Name1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)cc1
InChIInChI=1S/C28H30ClNO2/c1-5-20-10-16-23(17-11-20)32-18-26(31)30-25-9-7-6-8-24(25)28(4,19-27(30,2)3)21-12-14-22(29)15-13-21/h6-17H,5,18-19H2,1-4H3
InChIKeyFOFXZXXFJVYFJG-UHFFFAOYSA-N
XLogP6.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-phenylmethanone
CID 3124468
1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 1129304
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-(4-fluorophenyl)methanone
CID 3721009
4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinoline
CID 162787257
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
[(4R)-4-(4-ethoxyphenyl)-2,2,4,6-tetramethyl-3H-quinolin-1-yl]-phenylmethanone
CID 2721223
methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
CID 113078382
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 17117908
2-(4-chlorophenoxy)-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)ethanone
CID 110740805
(3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6566493
N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide
CID 7313086
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone (CID 3788442) is 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone is CCc1ccc(OCC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone?
The InChIKey is FOFXZXXFJVYFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO2/c1-5-20-10-16-23(17-11-20)32-18-26(31)30-25-9-7-6-8-24(25)28(4,19-27(30,2)3)21-12-14-22(29)15-13-21/h6-17H,5,18-19H2,1-4H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone?
1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone has a molecular weight of 448.01 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone is sourced from PubChem (CID 3788442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).