ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one

C22H28N3O3P — CID 136599053

IUPACethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one
SMILESCC.CC.Cn1c(=O)c(C2=NP(C)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIInChI=1S/C18H16N3O3P.2C2H6/c1-21-13-9-5-3-7-11(13)16(22)15(18(21)23)17-19-12-8-4-6-10-14(12)25(2,24)20-17;2*1-2/h3-10,22H,1-2H3,(H,19,20,24);2*1-2H3
InChIKeyAUEWOCZABBVXEM-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.70
Rot. Bonds1

About ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one

ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one (PubChem CID 136599053) has the molecular formula C22H28N3O3P and a molecular weight of 413.46 g/mol. Its IUPAC name is ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one.

Molecular Properties

Compound Nameethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one
PubChem CID136599053
Molecular FormulaC22H28N3O3P
Molecular Weight413.46 g/mol
Exact Mass413.19
IUPAC Nameethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one
SMILESCC.CC.Cn1c(=O)c(C2=NP(C)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIInChI=1S/C18H16N3O3P.2C2H6/c1-21-13-9-5-3-7-11(13)16(22)15(18(21)23)17-19-12-8-4-6-10-14(12)25(2,24)20-17;2*1-2/h3-10,22H,1-2H3,(H,19,20,24);2*1-2H3
InChIKeyAUEWOCZABBVXEM-UHFFFAOYSA-N
XLogP4.70
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one?
The IUPAC name of ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one (CID 136599053) is ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one.
What is the SMILES notation for ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one?
The canonical SMILES for ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one is CC.CC.Cn1c(=O)c(C2=NP(C)(=O)c3ccccc3N2)c(O)c2ccccc21.
What is the InChIKey of ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one?
The InChIKey is AUEWOCZABBVXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3O3P.2C2H6/c1-21-13-9-5-3-7-11(13)16(22)15(18(21)23)17-19-12-8-4-6-10-14(12)25(2,24)20-17;2*1-2/h3-10,22H,1-2H3,(H,19,20,24);2*1-2H3.
What are the key properties of ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one?
ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one has a molecular weight of 413.46 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-1-methyl-3-(1-methyl-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)quinolin-2-one is sourced from PubChem (CID 136599053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).