1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one

C21H25NO2 — CID 167704570

IUPAC1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
SMILESCC1(C)CCc2ccc(O)cc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(2)14-13-17-11-12-18(23)15-19(17)22(21)20(24)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,23H,6,9-10,13-14H2,1-2H3
InChIKeyYXEXNDWJEULHOG-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.47
Rot. Bonds4

About 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one

1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one (PubChem CID 167704570) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
PubChem CID167704570
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
SMILESCC1(C)CCc2ccc(O)cc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(2)14-13-17-11-12-18(23)15-19(17)22(21)20(24)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,23H,6,9-10,13-14H2,1-2H3
InChIKeyYXEXNDWJEULHOG-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethyl-7-morpholin-4-yl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167545122
1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one
CID 167675565
1-(8-fluoro-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167559807
2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
CID 167644306
4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one
CID 167573407
1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one
CID 167692170
1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 10428021
2,2-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-one
CID 115275193
5-phenylpentan-2-one
CID 16701
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(4-aminooxan-4-yl)-4-phenylbutan-1-one
CID 116604543
(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol
CID 70510265

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one (CID 167704570) is 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one is CC1(C)CCc2ccc(O)cc2N1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one?
The InChIKey is YXEXNDWJEULHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2)14-13-17-11-12-18(23)15-19(17)22(21)20(24)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,23H,6,9-10,13-14H2,1-2H3.
What are the key properties of 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one?
1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one has a molecular weight of 323.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 167704570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).