ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate

C16H15NO5 — CID 89086125

IUPACethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C(\C#N)C(=O)OCC)cc1OC
InChIInChI=1S/C16H15NO5/c1-4-15(18)22-13-7-6-11(9-14(13)20-3)8-12(10-17)16(19)21-5-2/h4,6-9H,1,5H2,2-3H3/b12-8+
InChIKeyVLVWZOZXJPNDHL-XYOKQWHBSA-N
MW301.30 g/mol
LogP2.26
Rot. Bonds6

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

ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate (PubChem CID 89086125) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
PubChem CID89086125
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Nameethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C(\C#N)C(=O)OCC)cc1OC
InChIInChI=1S/C16H15NO5/c1-4-15(18)22-13-7-6-11(9-14(13)20-3)8-12(10-17)16(19)21-5-2/h4,6-9H,1,5H2,2-3H3/b12-8+
InChIKeyVLVWZOZXJPNDHL-XYOKQWHBSA-N
XLogP2.26
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (E)-2-cyano-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 19177699
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19172336
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 1184617
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(2-prop-2-enylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 1407142
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate (CID 89086125) is ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate is C=CC(=O)Oc1ccc(/C=C(\C#N)C(=O)OCC)cc1OC.
What is the InChIKey of ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate?
The InChIKey is VLVWZOZXJPNDHL-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H15NO5/c1-4-15(18)22-13-7-6-11(9-14(13)20-3)8-12(10-17)16(19)21-5-2/h4,6-9H,1,5H2,2-3H3/b12-8+.
What are the key properties of ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate has a molecular weight of 301.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 89086125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).