ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate

C23H28O4S — CID 91195731

IUPACethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate
SMILESC=C(SCC(CC(C)=O)C(=O)OCC)C(C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C23H28O4S/c1-6-27-23(25)21(11-15(2)24)14-28-17(4)16(3)18-7-8-20-13-22(26-5)10-9-19(20)12-18/h7-10,12-13,16,21H,4,6,11,14H2,1-3,5H3
InChIKeyRKOZBEDTAGVKQT-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.36
Rot. Bonds10

About ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate

ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate (PubChem CID 91195731) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate
PubChem CID91195731
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Nameethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate
SMILESC=C(SCC(CC(C)=O)C(=O)OCC)C(C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C23H28O4S/c1-6-27-23(25)21(11-15(2)24)14-28-17(4)16(3)18-7-8-20-13-22(26-5)10-9-19(20)12-18/h7-10,12-13,16,21H,4,6,11,14H2,1-3,5H3
InChIKeyRKOZBEDTAGVKQT-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
[(2S)-pentan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 18638382
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 121437225
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate?
The IUPAC name of ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate (CID 91195731) is ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate.
What is the SMILES notation for ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate?
The canonical SMILES for ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate is C=C(SCC(CC(C)=O)C(=O)OCC)C(C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate?
The InChIKey is RKOZBEDTAGVKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-6-27-23(25)21(11-15(2)24)14-28-17(4)16(3)18-7-8-20-13-22(26-5)10-9-19(20)12-18/h7-10,12-13,16,21H,4,6,11,14H2,1-3,5H3.
What are the key properties of ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate?
ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate has a molecular weight of 400.54 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate is sourced from PubChem (CID 91195731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).