ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate

C24H24ClNO4S — CID 87094902

IUPACethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2C(S)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H24ClNO4S/c1-3-29-23(27)13-15-4-10-21(28-2)22(12-15)30-20-11-9-18(26)14-19(20)24(31)16-5-7-17(25)8-6-16/h4-12,14,24,31H,3,13,26H2,1-2H3
InChIKeyWHMZAGWIPOFBLH-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.85
Rot. Bonds8

About ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate

ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate (PubChem CID 87094902) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
PubChem CID87094902
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Nameethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2C(S)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H24ClNO4S/c1-3-29-23(27)13-15-4-10-21(28-2)22(12-15)30-20-11-9-18(26)14-19(20)24(31)16-5-7-17(25)8-6-16/h4-12,14,24,31H,3,13,26H2,1-2H3
InChIKeyWHMZAGWIPOFBLH-UHFFFAOYSA-N
XLogP5.85
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 90737104
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate
CID 67633588
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372867
ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
CID 66764935
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
ethyl 2-(4-amino-3-chloro-5-methoxyphenyl)acetate
CID 121224675
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288521
N-(5-amino-2-chlorophenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 28867944
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222
(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
CID 26213000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate (CID 87094902) is ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2C(S)c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is WHMZAGWIPOFBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-3-29-23(27)13-15-4-10-21(28-2)22(12-15)30-20-11-9-18(26)14-19(20)24(31)16-5-7-17(25)8-6-16/h4-12,14,24,31H,3,13,26H2,1-2H3.
What are the key properties of ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 457.98 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 87094902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).