[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium

C25H28O4PS+ — CID 173236014

IUPAC[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium
SMILESCCOC(=O)C(Cc1ccccc1)C(CSc1c(OCC)ccc2ccccc12)[PH+]=O
InChIInChI=1S/C25H27O4PS/c1-3-28-22-15-14-19-12-8-9-13-20(19)24(22)31-17-23(30-27)21(25(26)29-4-2)16-18-10-6-5-7-11-18/h5-15,21,23H,3-4,16-17H2,1-2H3/p+1
InChIKeyBKBBODZLMCNTAD-UHFFFAOYSA-O
MW455.54 g/mol
LogP6.15
Rot. Bonds11

About [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium

[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium (PubChem CID 173236014) has the molecular formula C25H28O4PS+ and a molecular weight of 455.54 g/mol. Its IUPAC name is [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium.

Molecular Properties

Compound Name[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium
PubChem CID173236014
Molecular FormulaC25H28O4PS+
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium
SMILESCCOC(=O)C(Cc1ccccc1)C(CSc1c(OCC)ccc2ccccc12)[PH+]=O
InChIInChI=1S/C25H27O4PS/c1-3-28-22-15-14-19-12-8-9-13-20(19)24(22)31-17-23(30-27)21(25(26)29-4-2)16-18-10-6-5-7-11-18/h5-15,21,23H,3-4,16-17H2,1-2H3/p+1
InChIKeyBKBBODZLMCNTAD-UHFFFAOYSA-O
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium
CID 173235919
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate
CID 171250846
methyl (2S)-2-amino-2-(2-ethoxynaphthalen-1-yl)acetate
CID 171213419
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium
CID 151681915
ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
CID 600827
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium?
The IUPAC name of [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium (CID 173236014) is [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium.
What is the SMILES notation for [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium?
The canonical SMILES for [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium is CCOC(=O)C(Cc1ccccc1)C(CSc1c(OCC)ccc2ccccc12)[PH+]=O.
What is the InChIKey of [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium?
The InChIKey is BKBBODZLMCNTAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27O4PS/c1-3-28-22-15-14-19-12-8-9-13-20(19)24(22)31-17-23(30-27)21(25(26)29-4-2)16-18-10-6-5-7-11-18/h5-15,21,23H,3-4,16-17H2,1-2H3/p+1.
What are the key properties of [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium?
[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium has a molecular weight of 455.54 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium is sourced from PubChem (CID 173236014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).