ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate

C16H15NO4 — CID 54213751

IUPACethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)=C(C#N)C(=O)OCC)cc1
InChIInChI=1S/C16H15NO4/c1-4-15(18)21-13-8-6-12(7-9-13)11(3)14(10-17)16(19)20-5-2/h4,6-9H,1,5H2,2-3H3
InChIKeyPXRUMJZXVMHMFR-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.64
Rot. Bonds5

About ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate

ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate (PubChem CID 54213751) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate
PubChem CID54213751
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)=C(C#N)C(=O)OCC)cc1
InChIInChI=1S/C16H15NO4/c1-4-15(18)21-13-8-6-12(7-9-13)11(3)14(10-17)16(19)20-5-2/h4,6-9H,1,5H2,2-3H3
InChIKeyPXRUMJZXVMHMFR-UHFFFAOYSA-N
XLogP2.64
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[4-(2-hydroxyphenyl)phenyl]but-2-enoate
CID 75366207
(4-propanoylphenyl) prop-2-enoate
CID 86070287
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 142466779
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
CID 72521598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate (CID 54213751) is ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate is C=CC(=O)Oc1ccc(C(C)=C(C#N)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate?
The InChIKey is PXRUMJZXVMHMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-4-15(18)21-13-8-6-12(7-9-13)11(3)14(10-17)16(19)20-5-2/h4,6-9H,1,5H2,2-3H3.
What are the key properties of ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate?
ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(4-prop-2-enoyloxyphenyl)but-2-enoate is sourced from PubChem (CID 54213751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).