ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate

C32H34O4S — CID 70222692

IUPACethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
SMILESCCOC(=O)C(CC)(SC(CC)(C(=O)OCC)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C32H34O4S/c1-5-31(29(33)35-7-3,27-19-17-23-13-9-11-15-25(23)21-27)37-32(6-2,30(34)36-8-4)28-20-18-24-14-10-12-16-26(24)22-28/h9-22H,5-8H2,1-4H3
InChIKeyCPFDCFKLSWLFBM-UHFFFAOYSA-N
MW514.69 g/mol
LogP7.76
Rot. Bonds10

About ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate

ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate (PubChem CID 70222692) has the molecular formula C32H34O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
PubChem CID70222692
Molecular FormulaC32H34O4S
Molecular Weight514.69 g/mol
Exact Mass514.22
IUPAC Nameethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
SMILESCCOC(=O)C(CC)(SC(CC)(C(=O)OCC)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C32H34O4S/c1-5-31(29(33)35-7-3,27-19-17-23-13-9-11-15-25(23)21-27)37-32(6-2,30(34)36-8-4)28-20-18-24-14-10-12-16-26(24)22-28/h9-22H,5-8H2,1-4H3
InChIKeyCPFDCFKLSWLFBM-UHFFFAOYSA-N
XLogP7.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate with MolForge

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Related Compounds

ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl (2R)-3-fluoro-2-methyl-2-naphthalen-2-ylpropanoate
CID 155818749
ethyl 5-amino-2-methyl-2-naphthalen-2-ylpentanoate
CID 117049792
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate
CID 122202564
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2-methyl-2-naphthalen-2-yl-3-thiophen-2-ylpropanoate
CID 117048785
ethyl (3R)-3-hydroxy-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 93483561
ethyl (2R)-2-(furan-2-carbonylamino)-2-naphthalen-2-ylpropanoate
CID 66813687
ethyl acetate;phenanthrene
CID 160726264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate?
The IUPAC name of ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate (CID 70222692) is ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate.
What is the SMILES notation for ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate?
The canonical SMILES for ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate is CCOC(=O)C(CC)(SC(CC)(C(=O)OCC)c1ccc2ccccc2c1)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate?
The InChIKey is CPFDCFKLSWLFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O4S/c1-5-31(29(33)35-7-3,27-19-17-23-13-9-11-15-25(23)21-27)37-32(6-2,30(34)36-8-4)28-20-18-24-14-10-12-16-26(24)22-28/h9-22H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate?
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate has a molecular weight of 514.69 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate is sourced from PubChem (CID 70222692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).