ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate

C19H17Cl2NO3 — CID 129386184

IUPACethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](C#N)[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1OC
InChIInChI=1S/C19H17Cl2NO3/c1-3-25-19(23)14(11-22)18(12-8-9-15(20)16(21)10-12)13-6-4-5-7-17(13)24-2/h4-10,14,18H,3H2,1-2H3/t14-,18-/m0/s1
InChIKeyNYIUPOLZCVMYHS-KSSFIOAISA-N
MW378.26 g/mol
LogP4.84
Rot. Bonds6

About ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate

ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate (PubChem CID 129386184) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
PubChem CID129386184
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Nameethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](C#N)[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1OC
InChIInChI=1S/C19H17Cl2NO3/c1-3-25-19(23)14(11-22)18(12-8-9-15(20)16(21)10-12)13-6-4-5-7-17(13)24-2/h4-10,14,18H,3H2,1-2H3/t14-,18-/m0/s1
InChIKeyNYIUPOLZCVMYHS-KSSFIOAISA-N
XLogP4.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
CID 67015643
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
[2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methoxyphenyl)propyl]carbamic acid
CID 118675649
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
ethyl 2-cyano-3-phenylpentanoate
CID 519797
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate (CID 129386184) is ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate is CCOC(=O)[C@@H](C#N)[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1OC.
What is the InChIKey of ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate?
The InChIKey is NYIUPOLZCVMYHS-KSSFIOAISA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-3-25-19(23)14(11-22)18(12-8-9-15(20)16(21)10-12)13-6-4-5-7-17(13)24-2/h4-10,14,18H,3H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate?
ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate has a molecular weight of 378.26 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 129386184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).