ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate

C19H15Cl4NO2 — CID 154142826

IUPACethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
SMILESCCOC(=O)C(C#N)(Cc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl4NO2/c1-2-26-18(25)19(11-24,9-12-3-5-14(20)16(22)7-12)10-13-4-6-15(21)17(23)8-13/h3-8H,2,9-10H2,1H3
InChIKeyOGPORIQYBPIXJA-UHFFFAOYSA-N
MW431.15 g/mol
LogP6.16
Rot. Bonds6

About ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate

ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate (PubChem CID 154142826) has the molecular formula C19H15Cl4NO2 and a molecular weight of 431.15 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
PubChem CID154142826
Molecular FormulaC19H15Cl4NO2
Molecular Weight431.15 g/mol
Exact Mass428.99
IUPAC Nameethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
SMILESCCOC(=O)C(C#N)(Cc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl4NO2/c1-2-26-18(25)19(11-24,9-12-3-5-14(20)16(22)7-12)10-13-4-6-15(21)17(23)8-13/h3-8H,2,9-10H2,1H3
InChIKeyOGPORIQYBPIXJA-UHFFFAOYSA-N
XLogP6.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.15
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate?
The IUPAC name of ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate (CID 154142826) is ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate?
The canonical SMILES for ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate is CCOC(=O)C(C#N)(Cc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate?
The InChIKey is OGPORIQYBPIXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl4NO2/c1-2-26-18(25)19(11-24,9-12-3-5-14(20)16(22)7-12)10-13-4-6-15(21)17(23)8-13/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate?
ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate has a molecular weight of 431.15 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate is sourced from PubChem (CID 154142826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).