ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate

C17H20O5 — CID 142665420

IUPACethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(/C=C/C(=O)OCC)c(OC)c1
InChIInChI=1S/C17H20O5/c1-5-21-16(18)10-9-13-7-8-14(11-15(13)20-4)12(3)17(19)22-6-2/h7-11H,3,5-6H2,1-2,4H3/b10-9+
InChIKeyZEUKVUXGKQGGCH-MDZDMXLPSA-N
MW304.34 g/mol
LogP2.85
Rot. Bonds7

About ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate

ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate (PubChem CID 142665420) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate
PubChem CID142665420
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(/C=C/C(=O)OCC)c(OC)c1
InChIInChI=1S/C17H20O5/c1-5-21-16(18)10-9-13-7-8-14(11-15(13)20-4)12(3)17(19)22-6-2/h7-11H,3,5-6H2,1-2,4H3/b10-9+
InChIKeyZEUKVUXGKQGGCH-MDZDMXLPSA-N
XLogP2.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl (E)-3-(2-ethyl-3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 58566362
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate (CID 142665420) is ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate is C=C(C(=O)OCC)c1ccc(/C=C/C(=O)OCC)c(OC)c1.
What is the InChIKey of ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is ZEUKVUXGKQGGCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20O5/c1-5-21-16(18)10-9-13-7-8-14(11-15(13)20-4)12(3)17(19)22-6-2/h7-11H,3,5-6H2,1-2,4H3/b10-9+.
What are the key properties of ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate?
ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 304.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 142665420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).