2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate

C14H14BrNO5 — CID 7480705

IUPAC2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C14H14BrNO5/c1-19-3-4-21-14(18)10(8-16)5-9-6-11(15)13(17)12(7-9)20-2/h5-7,17H,3-4H2,1-2H3/b10-5+
InChIKeyHTTXJMXXSGANDD-BJMVGYQFSA-N
MW356.17 g/mol
LogP2.26
Rot. Bonds6

About 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate

2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 7480705) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID7480705
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C14H14BrNO5/c1-19-3-4-21-14(18)10(8-16)5-9-6-11(15)13(17)12(7-9)20-2/h5-7,17H,3-4H2,1-2H3/b10-5+
InChIKeyHTTXJMXXSGANDD-BJMVGYQFSA-N
XLogP2.26
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 2634148
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
[(2R)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700793
[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700791
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2362129
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate (CID 7480705) is 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate is COCCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is HTTXJMXXSGANDD-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-19-3-4-21-14(18)10(8-16)5-9-6-11(15)13(17)12(7-9)20-2/h5-7,17H,3-4H2,1-2H3/b10-5+.
What are the key properties of 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 356.17 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 7480705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).