ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate

C28H32O5S — CID 90737104

IUPACethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(C(O)c3ccccc3)cc2CSC(C)C)c1
InChIInChI=1S/C28H32O5S/c1-5-32-27(29)16-20-11-13-25(31-4)26(15-20)33-24-14-12-22(17-23(24)18-34-19(2)3)28(30)21-9-7-6-8-10-21/h6-15,17,19,28,30H,5,16,18H2,1-4H3
InChIKeyLFYJFSXZXFOYDX-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.32
Rot. Bonds11

About ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate

ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (PubChem CID 90737104) has the molecular formula C28H32O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
PubChem CID90737104
Molecular FormulaC28H32O5S
Molecular Weight480.63 g/mol
Exact Mass480.20
IUPAC Nameethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(C(O)c3ccccc3)cc2CSC(C)C)c1
InChIInChI=1S/C28H32O5S/c1-5-32-27(29)16-20-11-13-25(31-4)26(15-20)33-24-14-12-22(17-23(24)18-34-19(2)3)28(30)21-9-7-6-8-10-21/h6-15,17,19,28,30H,5,16,18H2,1-4H3
InChIKeyLFYJFSXZXFOYDX-UHFFFAOYSA-N
XLogP6.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate 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

ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372871
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2391402
ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
CID 87094902
ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
CID 66764935
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
2-(3,4-dimethoxyphenyl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 46431995
ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate
CID 70944551
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
ethyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 4803634
CID 89164293
CID 89164293
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (CID 90737104) is ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(C(O)c3ccccc3)cc2CSC(C)C)c1.
What is the InChIKey of ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is LFYJFSXZXFOYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5S/c1-5-32-27(29)16-20-11-13-25(31-4)26(15-20)33-24-14-12-22(17-23(24)18-34-19(2)3)28(30)21-9-7-6-8-10-21/h6-15,17,19,28,30H,5,16,18H2,1-4H3.
What are the key properties of ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 480.63 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 90737104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).