ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate

C17H16O5 — CID 123656954

IUPACethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2c(C)occc2=O)cc1
InChIInChI=1S/C17H16O5/c1-3-20-16(19)9-6-13-4-7-14(8-5-13)22-17-12(2)21-11-10-15(17)18/h4-11H,3H2,1-2H3
InChIKeyXWMCLZPYHLBUKT-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.32
Rot. Bonds5

About ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate

ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate (PubChem CID 123656954) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate
PubChem CID123656954
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Nameethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2c(C)occc2=O)cc1
InChIInChI=1S/C17H16O5/c1-3-20-16(19)9-6-13-4-7-14(8-5-13)22-17-12(2)21-11-10-15(17)18/h4-11H,3H2,1-2H3
InChIKeyXWMCLZPYHLBUKT-UHFFFAOYSA-N
XLogP3.32
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
CID 70016911
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017507
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-(3-bromofuran-2-yl)prop-2-enoate
CID 105422223
ethyl (E)-3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169268161
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
ethyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017459
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate (CID 123656954) is ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(Oc2c(C)occc2=O)cc1.
What is the InChIKey of ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate?
The InChIKey is XWMCLZPYHLBUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-3-20-16(19)9-6-13-4-7-14(8-5-13)22-17-12(2)21-11-10-15(17)18/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate?
ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate is sourced from PubChem (CID 123656954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).