ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate

C15H20O5 — CID 134861074

IUPACethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20O5/c1-4-20-15(16)8-10-19-9-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,8,10-11H,4,7,9H2,1-3H3/b10-8+
InChIKeyZKMCINJQJZWMFU-CSKARUKUSA-N
MW280.32 g/mol
LogP2.34
Rot. Bonds8

About ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate

ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate (PubChem CID 134861074) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate
PubChem CID134861074
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20O5/c1-4-20-15(16)8-10-19-9-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,8,10-11H,4,7,9H2,1-3H3/b10-8+
InChIKeyZKMCINJQJZWMFU-CSKARUKUSA-N
XLogP2.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
CID 44550477
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
CID 125485267
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-(3-ethoxy-4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 146223044
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate (CID 134861074) is ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate is CCOC(=O)/C=C/OCCc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate?
The InChIKey is ZKMCINJQJZWMFU-CSKARUKUSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-20-15(16)8-10-19-9-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,8,10-11H,4,7,9H2,1-3H3/b10-8+.
What are the key properties of ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate?
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate is sourced from PubChem (CID 134861074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).