ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate

C15H18O5 — CID 57264189

IUPACethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(C)=O)c(OC)c1OC
InChIInChI=1S/C15H18O5/c1-5-20-13(17)9-7-11-6-8-12(10(2)16)15(19-4)14(11)18-3/h6-9H,5H2,1-4H3
InChIKeyHGVPSNVJVJZDPF-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.48
Rot. Bonds6

About ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate

ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 57264189) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID57264189
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(C)=O)c(OC)c1OC
InChIInChI=1S/C15H18O5/c1-5-20-13(17)9-7-11-6-8-12(10(2)16)15(19-4)14(11)18-3/h6-9H,5H2,1-4H3
InChIKeyHGVPSNVJVJZDPF-UHFFFAOYSA-N
XLogP2.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate (CID 57264189) is ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(C(C)=O)c(OC)c1OC.
What is the InChIKey of ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HGVPSNVJVJZDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-5-20-13(17)9-7-11-6-8-12(10(2)16)15(19-4)14(11)18-3/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate?
ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 278.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 57264189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).