ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate

C13H15ClO3 — CID 118722964

IUPACethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
SMILESC/C=C(/C(=O)OCC)C(O)c1ccccc1Cl
InChIInChI=1S/C13H15ClO3/c1-3-9(13(16)17-4-2)12(15)10-7-5-6-8-11(10)14/h3,5-8,12,15H,4H2,1-2H3/b9-3+
InChIKeySLJQEDCPKMZFCM-YCRREMRBSA-N
MW254.71 g/mol
LogP2.88
Rot. Bonds4

About ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate

ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate (PubChem CID 118722964) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
PubChem CID118722964
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
SMILESC/C=C(/C(=O)OCC)C(O)c1ccccc1Cl
InChIInChI=1S/C13H15ClO3/c1-3-9(13(16)17-4-2)12(15)10-7-5-6-8-11(10)14/h3,5-8,12,15H,4H2,1-2H3/b9-3+
InChIKeySLJQEDCPKMZFCM-YCRREMRBSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
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ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
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triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
ethyl 2-(2-chlorophenyl)hexanoate
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ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11658765
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807
2-(2-chlorophenyl)-1-(3,4-diethoxyphenyl)-2-hydroxyethanone
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ethyl 2-(2-chlorophenyl)-2-phenoxyacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate (CID 118722964) is ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate is C/C=C(/C(=O)OCC)C(O)c1ccccc1Cl.
What is the InChIKey of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate?
The InChIKey is SLJQEDCPKMZFCM-YCRREMRBSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-9(13(16)17-4-2)12(15)10-7-5-6-8-11(10)14/h3,5-8,12,15H,4H2,1-2H3/b9-3+.
What are the key properties of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate?
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate has a molecular weight of 254.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate is sourced from PubChem (CID 118722964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).