ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate

C15H18O5 — CID 18951947

IUPACethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cc(C(C)=O)cc(OC)c1O
InChIInChI=1S/C15H18O5/c1-4-20-14(17)7-5-6-11-8-12(10(2)16)9-13(19-3)15(11)18/h5,7-9,18H,4,6H2,1-3H3/b7-5+
InChIKeyVCHIFNYVMKNEPY-FNORWQNLSA-N
MW278.30 g/mol
LogP2.27
Rot. Bonds6

About ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate

ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate (PubChem CID 18951947) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate
PubChem CID18951947
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cc(C(C)=O)cc(OC)c1O
InChIInChI=1S/C15H18O5/c1-4-20-14(17)7-5-6-11-8-12(10(2)16)9-13(19-3)15(11)18/h5,7-9,18H,4,6H2,1-3H3/b7-5+
InChIKeyVCHIFNYVMKNEPY-FNORWQNLSA-N
XLogP2.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-2-hydroxy-3-methoxyphenyl)-N-[(5-acetyl-2-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 155141157
ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
CID 125485267
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736
1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone
CID 53327965
5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid
CID 67781101
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
CID 163051387
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
CID 68984937
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate (CID 18951947) is ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate is CCOC(=O)/C=C/Cc1cc(C(C)=O)cc(OC)c1O.
What is the InChIKey of ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate?
The InChIKey is VCHIFNYVMKNEPY-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-20-14(17)7-5-6-11-8-12(10(2)16)9-13(19-3)15(11)18/h5,7-9,18H,4,6H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate?
ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate has a molecular weight of 278.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate is sourced from PubChem (CID 18951947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).