prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C14H13NO4 — CID 7972729

IUPACprop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(OC)c(O)c1
InChIInChI=1S/C14H13NO4/c1-3-6-19-14(17)11(9-15)7-10-4-5-13(18-2)12(16)8-10/h3-5,7-8,16H,1,6H2,2H3/b11-7+
InChIKeyCFWHYBXAHBESHO-YRNVUSSQSA-N
MW259.26 g/mol
LogP2.04
Rot. Bonds5

About prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 7972729) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID7972729
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameprop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(OC)c(O)c1
InChIInChI=1S/C14H13NO4/c1-3-6-19-14(17)11(9-15)7-10-4-5-13(18-2)12(16)8-10/h3-5,7-8,16H,1,6H2,2H3/b11-7+
InChIKeyCFWHYBXAHBESHO-YRNVUSSQSA-N
XLogP2.04
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 54457878
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 7972771
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 143994435
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 7972729) is prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1ccc(OC)c(O)c1.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is CFWHYBXAHBESHO-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-6-19-14(17)11(9-15)7-10-4-5-13(18-2)12(16)8-10/h3-5,7-8,16H,1,6H2,2H3/b11-7+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7972729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).