1-methyl-4-(4-phenoxybutoxy)quinolin-2-one

C20H21NO3 — CID 42631142

IUPAC1-methyl-4-(4-phenoxybutoxy)quinolin-2-one
SMILESCn1c(=O)cc(OCCCCOc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-21-18-12-6-5-11-17(18)19(15-20(21)22)24-14-8-7-13-23-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyHEQSJAXXMIOART-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.78
Rot. Bonds7

About 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one

1-methyl-4-(4-phenoxybutoxy)quinolin-2-one (PubChem CID 42631142) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-(4-phenoxybutoxy)quinolin-2-one
PubChem CID42631142
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-methyl-4-(4-phenoxybutoxy)quinolin-2-one
SMILESCn1c(=O)cc(OCCCCOc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-21-18-12-6-5-11-17(18)19(15-20(21)22)24-14-8-7-13-23-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyHEQSJAXXMIOART-UHFFFAOYSA-N
XLogP3.78
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one?
The IUPAC name of 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one (CID 42631142) is 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one.
What is the SMILES notation for 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one?
The canonical SMILES for 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one is Cn1c(=O)cc(OCCCCOc2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one?
The InChIKey is HEQSJAXXMIOART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-21-18-12-6-5-11-17(18)19(15-20(21)22)24-14-8-7-13-23-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one?
1-methyl-4-(4-phenoxybutoxy)quinolin-2-one has a molecular weight of 323.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-phenoxybutoxy)quinolin-2-one is sourced from PubChem (CID 42631142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).