(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C19H12Cl2N2O2 — CID 16617037

IUPAC(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESN#Cc1c(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cn2ccccc12
InChIInChI=1S/C19H12Cl2N2O2/c20-16-6-4-13(9-17(16)21)5-7-19(24)25-12-14-11-23-8-2-1-3-18(23)15(14)10-22/h1-9,11H,12H2/b7-5+
InChIKeyMADHCADUKABVAU-FNORWQNLSA-N
MW371.22 g/mol
LogP4.87
Rot. Bonds4

About (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 16617037) has the molecular formula C19H12Cl2N2O2 and a molecular weight of 371.22 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID16617037
Molecular FormulaC19H12Cl2N2O2
Molecular Weight371.22 g/mol
Exact Mass370.03
IUPAC Name(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESN#Cc1c(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cn2ccccc12
InChIInChI=1S/C19H12Cl2N2O2/c20-16-6-4-13(9-17(16)21)5-7-19(24)25-12-14-11-23-8-2-1-3-18(23)15(14)10-22/h1-9,11H,12H2/b7-5+
InChIKeyMADHCADUKABVAU-FNORWQNLSA-N
XLogP4.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
CID 75402462
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55512414
(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24558024
(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 16617093
(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 16616468
(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
CID 55640628
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 16582195
(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42936714
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 16617037) is (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is N#Cc1c(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is MADHCADUKABVAU-FNORWQNLSA-N. The full InChI is InChI=1S/C19H12Cl2N2O2/c20-16-6-4-13(9-17(16)21)5-7-19(24)25-12-14-11-23-8-2-1-3-18(23)15(14)10-22/h1-9,11H,12H2/b7-5+.
What are the key properties of (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 371.22 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 16617037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).