methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate

C21H27NO4S — CID 86677222

IUPACmethyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2CSC(C)(C)C)c1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)27-13-15-12-16(22)7-9-17(15)26-19-10-14(11-20(23)25-5)6-8-18(19)24-4/h6-10,12H,11,13,22H2,1-5H3
InChIKeyCHZPADDMRALYFI-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.82
Rot. Bonds7

About methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate

methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (PubChem CID 86677222) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
PubChem CID86677222
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namemethyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2CSC(C)(C)C)c1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)27-13-15-12-16(22)7-9-17(15)26-19-10-14(11-20(23)25-5)6-8-18(19)24-4/h6-10,12H,11,13,22H2,1-5H3
InChIKeyCHZPADDMRALYFI-UHFFFAOYSA-N
XLogP4.82
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372871
CID 71268580
CID 71268580
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662151
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
CID 86677221
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288526
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668
N-(5-amino-2-chlorophenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 28867944
ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
CID 87094902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (CID 86677222) is methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is COC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2CSC(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is CHZPADDMRALYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-21(2,3)27-13-15-12-16(22)7-9-17(15)26-19-10-14(11-20(23)25-5)6-8-18(19)24-4/h6-10,12H,11,13,22H2,1-5H3.
What are the key properties of methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 389.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 86677222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).