methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate

C12H13ClO3 — CID 15445673

IUPACmethyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
SMILESC/C=C(/C(=O)OC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-3-10(12(15)16-2)11(14)8-4-6-9(13)7-5-8/h3-7,11,14H,1-2H3/b10-3+
InChIKeyZEPZLBFXLNEAEW-XCVCLJGOSA-N
MW240.69 g/mol
LogP2.49
Rot. Bonds3

About methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate

methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate (PubChem CID 15445673) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
PubChem CID15445673
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
SMILESC/C=C(/C(=O)OC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-3-10(12(15)16-2)11(14)8-4-6-9(13)7-5-8/h3-7,11,14H,1-2H3/b10-3+
InChIKeyZEPZLBFXLNEAEW-XCVCLJGOSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.49
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

methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101068971
methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11232965
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate
CID 54488923
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
(2R)-2-(4-chlorophenyl)-2-hydroxyacetamide
CID 69300221
methyl 2-(4-chlorophenyl)-3-oxopropanoate
CID 54175582
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate (CID 15445673) is methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate is C/C=C(/C(=O)OC)C(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate?
The InChIKey is ZEPZLBFXLNEAEW-XCVCLJGOSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-10(12(15)16-2)11(14)8-4-6-9(13)7-5-8/h3-7,11,14H,1-2H3/b10-3+.
What are the key properties of methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate?
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate is sourced from PubChem (CID 15445673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).