ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate

C17H19NO4 — CID 70568141

IUPACethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate
SMILESC=C(C)c1c(OC)cc(C(C#N)=CC(=O)OCC)cc1OC
InChIInChI=1S/C17H19NO4/c1-6-22-16(19)9-13(10-18)12-7-14(20-4)17(11(2)3)15(8-12)21-5/h7-9H,2,6H2,1,3-5H3
InChIKeyIHVOFJVFELXJEN-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.21
Rot. Bonds6

About ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate

ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate (PubChem CID 70568141) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate
PubChem CID70568141
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate
SMILESC=C(C)c1c(OC)cc(C(C#N)=CC(=O)OCC)cc1OC
InChIInChI=1S/C17H19NO4/c1-6-22-16(19)9-13(10-18)12-7-14(20-4)17(11(2)3)15(8-12)21-5/h7-9H,2,6H2,1,3-5H3
InChIKeyIHVOFJVFELXJEN-UHFFFAOYSA-N
XLogP3.21
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577862
methyl 3,5-dimethoxy-4-prop-1-en-2-ylbenzoate
CID 11528794
3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile
CID 70568921
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
CID 139578176
ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
CID 139578049
5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid
CID 67781101
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate (CID 70568141) is ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate is C=C(C)c1c(OC)cc(C(C#N)=CC(=O)OCC)cc1OC.
What is the InChIKey of ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate?
The InChIKey is IHVOFJVFELXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-6-22-16(19)9-13(10-18)12-7-14(20-4)17(11(2)3)15(8-12)21-5/h7-9H,2,6H2,1,3-5H3.
What are the key properties of ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate?
ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate has a molecular weight of 301.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 70568141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).