6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one

C28H29NO3 — CID 56925758

IUPAC6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one
SMILESCCCCc1cc2c(=O)c(-c3ccccc3)c(C)[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C28H29NO3/c1-3-4-11-22-18-24-25(19-26(22)32-17-16-31-23-14-9-6-10-15-23)29-20(2)27(28(24)30)21-12-7-5-8-13-21/h5-10,12-15,18-19H,3-4,11,16-17H2,1-2H3,(H,29,30)
InChIKeyHSKVJIIBEPNKNJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.30
Rot. Bonds9

About 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one

6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one (PubChem CID 56925758) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one
PubChem CID56925758
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one
SMILESCCCCc1cc2c(=O)c(-c3ccccc3)c(C)[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C28H29NO3/c1-3-4-11-22-18-24-25(19-26(22)32-17-16-31-23-14-9-6-10-15-23)29-20(2)27(28(24)30)21-12-7-5-8-13-21/h5-10,12-15,18-19H,3-4,11,16-17H2,1-2H3,(H,29,30)
InChIKeyHSKVJIIBEPNKNJ-UHFFFAOYSA-N
XLogP6.30
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.30
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)-3-phenyl-1H-quinolin-4-one?
The IUPAC name of 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one (CID 56925758) is 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one.
What is the SMILES notation for 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one?
The canonical SMILES for 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one is CCCCc1cc2c(=O)c(-c3ccccc3)c(C)[nH]c2cc1OCCOc1ccccc1.
What is the InChIKey of 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one?
The InChIKey is HSKVJIIBEPNKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-3-4-11-22-18-24-25(19-26(22)32-17-16-31-23-14-9-6-10-15-23)29-20(2)27(28(24)30)21-12-7-5-8-13-21/h5-10,12-15,18-19H,3-4,11,16-17H2,1-2H3,(H,29,30).
What are the key properties of 6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one?
6-butyl-2-methyl-7-(2-phenoxyethoxy)-3-phenyl-1H-quinolin-4-one has a molecular weight of 427.54 g/mol, XLogP of 6.30, 9 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)-3-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 56925758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).