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

C21H25NO2 — CID 536594

IUPAC1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
SMILESCOc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C21H25NO2/c1-15(23)22-19-9-7-6-8-18(19)21(4,14-20(22,2)3)16-10-12-17(24-5)13-11-16/h6-13H,14H2,1-5H3
InChIKeyVOECUKHOMGRCMC-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.54
Rot. Bonds2

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

1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone (PubChem CID 536594) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
PubChem CID536594
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
SMILESCOc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C21H25NO2/c1-15(23)22-19-9-7-6-8-18(19)21(4,14-20(22,2)3)16-10-12-17(24-5)13-11-16/h6-13H,14H2,1-5H3
InChIKeyVOECUKHOMGRCMC-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methoxyphenyl)-1H-quinolin-2-one
CID 672272
6-methoxy-2,2,4-trimethyl-N-phenyl-3,4-dihydroquinoline-1(2H)-carboxamide
CID 3127094
2-(naphthalen-2-yloxy)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3,4-dihydroquinolin-1(2H)-yl]ethanone
CID 3826660
(6aR,9R,10aR)-3-Methoxy-5,6,6,9-tetramethyl-5,6,6a,7,8,9,10,10a-octahydro-phenanthridine
CID 9881987
6-tert-butyl-3-(4-fluorophenyl)-3,4-dihydro-2H-1,3-benzoxazine
CID 938805
4'-Methoxyviridicatin
CID 102515376
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-p-tolyloxy-ethanone
CID 668303
1-[3-(4-Methoxyphenyl)acryloyl]-1,2,3,4-tetrahydroquinoline
CID 898165
N-methyl-N-phenylcarbamic acid (4-tert-butylphenyl) ester
CID 974996
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 2565746
(4-methoxyphenyl)(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)methanone
CID 3120680
1-[2,2,4-trimethyl-4-phenyl-6-[(4-phenylphenyl)methoxy]-3H-quinolin-1-yl]ethanone
CID 11190706

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone (CID 536594) is 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone is COc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The InChIKey is VOECUKHOMGRCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15(23)22-19-9-7-6-8-18(19)21(4,14-20(22,2)3)16-10-12-17(24-5)13-11-16/h6-13H,14H2,1-5H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone has a molecular weight of 323.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone is sourced from PubChem (CID 536594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).