[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

C19H19ClO5S — CID 7821040

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H19ClO5S/c1-12(26-15-7-4-13(20)5-8-15)19(22)25-11-17(21)16-9-6-14(23-2)10-18(16)24-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyBPEXJIOFVNPCSQ-GFCCVEGCSA-N
MW394.88 g/mol
LogP4.26
Rot. Bonds8

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821040) has the molecular formula C19H19ClO5S and a molecular weight of 394.88 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821040
Molecular FormulaC19H19ClO5S
Molecular Weight394.88 g/mol
Exact Mass394.06
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H19ClO5S/c1-12(26-15-7-4-13(20)5-8-15)19(22)25-11-17(21)16-9-6-14(23-2)10-18(16)24-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyBPEXJIOFVNPCSQ-GFCCVEGCSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 23740202
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2637744
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7564000
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2411284
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726595
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306241
N-(2-aminoethyl)-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 61349332

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821040) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is COc1ccc(C(=O)COC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is BPEXJIOFVNPCSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClO5S/c1-12(26-15-7-4-13(20)5-8-15)19(22)25-11-17(21)16-9-6-14(23-2)10-18(16)24-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 394.88 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).