ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate

C20H18O4 — CID 76556505

IUPACethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
SMILESCCOC(=O)C=CC#Cc1ccc(C#CC=CC(=O)OCC)cc1
InChIInChI=1S/C20H18O4/c1-3-23-19(21)11-7-5-9-17-13-15-18(16-14-17)10-6-8-12-20(22)24-4-2/h7-8,11-16H,3-4H2,1-2H3
InChIKeyIJDIKRAIGPYHSP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.63
Rot. Bonds4

About ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate

ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate (PubChem CID 76556505) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
PubChem CID76556505
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Nameethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
SMILESCCOC(=O)C=CC#Cc1ccc(C#CC=CC(=O)OCC)cc1
InChIInChI=1S/C20H18O4/c1-3-23-19(21)11-7-5-9-17-13-15-18(16-14-17)10-6-8-12-20(22)24-4-2/h7-8,11-16H,3-4H2,1-2H3
InChIKeyIJDIKRAIGPYHSP-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
CID 86583979
(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one
CID 102425556
ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid
CID 71313336
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-dec-2-en-4,6,8-triynoate
CID 102149267
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate
CID 102425561
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate?
The IUPAC name of ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate (CID 76556505) is ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate.
What is the SMILES notation for ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate?
The canonical SMILES for ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate is CCOC(=O)C=CC#Cc1ccc(C#CC=CC(=O)OCC)cc1.
What is the InChIKey of ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate?
The InChIKey is IJDIKRAIGPYHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-23-19(21)11-7-5-9-17-13-15-18(16-14-17)10-6-8-12-20(22)24-4-2/h7-8,11-16H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate?
ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate has a molecular weight of 322.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate is sourced from PubChem (CID 76556505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).