[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium

C40H37NO4P+ — CID 102381883

IUPAC[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium
SMILESCCCCC1(OC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C40H37NO4P/c1-2-3-28-40(38(43)35-26-16-17-27-36(35)41(39(40)44)29-31-18-8-4-9-19-31)45-37(42)30-46(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34/h4-27H,2-3,28-30H2,1H3/q+1
InChIKeyHBJRIFTZBIVHMT-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.88
Rot. Bonds11

About [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium

[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium (PubChem CID 102381883) has the molecular formula C40H37NO4P+ and a molecular weight of 626.71 g/mol. Its IUPAC name is [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium
PubChem CID102381883
Molecular FormulaC40H37NO4P+
Molecular Weight626.71 g/mol
Exact Mass626.25
IUPAC Name[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium
SMILESCCCCC1(OC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C40H37NO4P/c1-2-3-28-40(38(43)35-26-16-17-27-36(35)41(39(40)44)29-31-18-8-4-9-19-31)45-37(42)30-46(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34/h4-27H,2-3,28-30H2,1H3/q+1
InChIKeyHBJRIFTZBIVHMT-UHFFFAOYSA-N
XLogP6.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 10842116
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
CID 139216410
5-benzyl-3a-butyl-1-fluorofuro[2,3-c]quinoline-2,4-dione
CID 102381886
1,3-dibenzyl-3-hydroxyquinoline-2,4-dione
CID 11428277
1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione
CID 56955826
3-butyl-3-chloro-1-phenylquinoline-2,4-dione
CID 15034501
1-butyl-3-chloro-3-phenylquinoline-2,4-dione
CID 2780323
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
CID 134947968
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium?
The IUPAC name of [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium (CID 102381883) is [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium.
What is the SMILES notation for [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium?
The canonical SMILES for [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium is CCCCC1(OC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium?
The InChIKey is HBJRIFTZBIVHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4P/c1-2-3-28-40(38(43)35-26-16-17-27-36(35)41(39(40)44)29-31-18-8-4-9-19-31)45-37(42)30-46(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34/h4-27H,2-3,28-30H2,1H3/q+1.
What are the key properties of [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium?
[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium has a molecular weight of 626.71 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium is sourced from PubChem (CID 102381883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).