6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one

C22H25NO3 — CID 56925541

IUPAC6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
SMILESCCCCc1cc2c(=O)cc(C)[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H25NO3/c1-3-4-8-17-14-19-20(23-16(2)13-21(19)24)15-22(17)26-12-11-25-18-9-6-5-7-10-18/h5-7,9-10,13-15H,3-4,8,11-12H2,1-2H3,(H,23,24)
InChIKeyIKWXRBPNWXRFRU-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.64
Rot. Bonds8

About 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one

6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one (PubChem CID 56925541) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one.

Molecular Properties

Compound Name6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
PubChem CID56925541
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
SMILESCCCCc1cc2c(=O)cc(C)[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H25NO3/c1-3-4-8-17-14-19-20(23-16(2)13-21(19)24)15-22(17)26-12-11-25-18-9-6-5-7-10-18/h5-7,9-10,13-15H,3-4,8,11-12H2,1-2H3,(H,23,24)
InChIKeyIKWXRBPNWXRFRU-UHFFFAOYSA-N
XLogP4.64
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.64
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 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
The IUPAC name of 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one (CID 56925541) is 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one.
What is the SMILES notation for 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
The canonical SMILES for 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one is CCCCc1cc2c(=O)cc(C)[nH]c2cc1OCCOc1ccccc1.
What is the InChIKey of 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
The InChIKey is IKWXRBPNWXRFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-4-8-17-14-19-20(23-16(2)13-21(19)24)15-22(17)26-12-11-25-18-9-6-5-7-10-18/h5-7,9-10,13-15H,3-4,8,11-12H2,1-2H3,(H,23,24).
What are the key properties of 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one has a molecular weight of 351.45 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one is sourced from PubChem (CID 56925541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).