2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one

C21H23NO3 — CID 57399710

IUPAC2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one
SMILESCCCCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIInChI=1S/C21H23NO3/c1-3-4-12-24-16-8-7-9-17(13-16)25-14-20-15(2)21(23)18-10-5-6-11-19(18)22-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23)
InChIKeyOZGZYZKEQPEDDJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.59
Rot. Bonds7

About 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one

2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one (PubChem CID 57399710) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one
PubChem CID57399710
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one
SMILESCCCCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIInChI=1S/C21H23NO3/c1-3-4-12-24-16-8-7-9-17(13-16)25-14-20-15(2)21(23)18-10-5-6-11-19(18)22-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23)
InChIKeyOZGZYZKEQPEDDJ-UHFFFAOYSA-N
XLogP4.59
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one (CID 57399710) is 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one is CCCCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1.
What is the InChIKey of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is OZGZYZKEQPEDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-4-12-24-16-8-7-9-17(13-16)25-14-20-15(2)21(23)18-10-5-6-11-19(18)22-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 337.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 57399710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).