2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one

C22H25NO4 — CID 25254019

IUPAC2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCCC(C)(C)O)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H25NO4/c1-15-20(23-19-10-5-4-9-18(19)21(15)24)14-27-17-8-6-7-16(13-17)26-12-11-22(2,3)25/h4-10,13,25H,11-12,14H2,1-3H3,(H,23,24)
InChIKeyVHBDHNLYUKBHET-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.96
Rot. Bonds7

About 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one

2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one (PubChem CID 25254019) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
PubChem CID25254019
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCCC(C)(C)O)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H25NO4/c1-15-20(23-19-10-5-4-9-18(19)21(15)24)14-27-17-8-6-7-16(13-17)26-12-11-22(2,3)25/h4-10,13,25H,11-12,14H2,1-3H3,(H,23,24)
InChIKeyVHBDHNLYUKBHET-UHFFFAOYSA-N
XLogP3.96
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[2-(1-hydroxycyclopropyl)ethoxy]phenoxy]methyl]-3-methyl-1H-quinolin-4-one
CID 59527602
3-methyl-2-[[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenoxy]methyl]-1H-quinolin-4-one
CID 59527252
2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one
CID 59527187
3-methyl-2-[(4-oxo-2-phenylchromen-7-yl)oxymethyl]-1H-quinolin-4-one
CID 59527462
3-methyl-2-[[4-[2-(oxan-4-yl)ethyl]phenoxy]methyl]-1H-quinolin-4-one
CID 59527248
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
CID 143781935
3-methyl-2-[[3-(oxan-4-ylmethoxy)-5-(piperidine-1-carbonyl)phenoxy]methyl]-1H-quinolin-4-one
CID 59527269
2-methyl-1-(3-methyl-1H-indol-2-yl)propan-2-ol
CID 141350566
2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one
CID 57392772
2-methyl-5-[3-[(3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]phenoxy]pentan-2-ol
CID 59527442
3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one
CID 59527358

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one (CID 25254019) is 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one is Cc1c(COc2cccc(OCCC(C)(C)O)c2)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is VHBDHNLYUKBHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-20(23-19-10-5-4-9-18(19)21(15)24)14-27-17-8-6-7-16(13-17)26-12-11-22(2,3)25/h4-10,13,25H,11-12,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 367.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 25254019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).