methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate

C11H11ClO3 — CID 10376430

IUPACmethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,1H2,2H3
InChIKeyGBKHNNKNMGBHSY-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.10
Rot. Bonds3

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

methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 10376430) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID10376430
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,1H2,2H3
InChIKeyGBKHNNKNMGBHSY-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.10
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

4-Chloromandelic acid
CID 10299
Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
Cyclohexanone, 2-(p-chloro-alpha-hydroxybenzyl)-
CID 3045878
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
Ethyl 3-phenylhydracrylate, (S)-
CID 853697
NCS-356 sodium
CID 23681234
Ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
3-(4-Chloro-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449988
Ethyl 3-phenylhydracrylate, (R)-
CID 853698
Ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
CID 118722957
Ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
CID 118722958

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate (CID 10376430) is methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is GBKHNNKNMGBHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,1H2,2H3.
What are the key properties of methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 226.66 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 10376430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).