ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate

C19H18BrNO2 — CID 67015643

IUPACethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(Br)cc1)c1ccccc1C
InChIInChI=1S/C19H18BrNO2/c1-3-23-19(22)17(12-21)18(14-8-10-15(20)11-9-14)16-7-5-4-6-13(16)2/h4-11,17-18H,3H2,1-2H3
InChIKeyFYIAJZHEZACTCX-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.59
Rot. Bonds5

About ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate

ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate (PubChem CID 67015643) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
PubChem CID67015643
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Nameethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(Br)cc1)c1ccccc1C
InChIInChI=1S/C19H18BrNO2/c1-3-23-19(22)17(12-21)18(14-8-10-15(20)11-9-14)16-7-5-4-6-13(16)2/h4-11,17-18H,3H2,1-2H3
InChIKeyFYIAJZHEZACTCX-UHFFFAOYSA-N
XLogP4.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate (CID 67015643) is ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate is CCOC(=O)C(C#N)C(c1ccc(Br)cc1)c1ccccc1C.
What is the InChIKey of ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate?
The InChIKey is FYIAJZHEZACTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-3-23-19(22)17(12-21)18(14-8-10-15(20)11-9-14)16-7-5-4-6-13(16)2/h4-11,17-18H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate?
ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate has a molecular weight of 372.26 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 67015643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).