methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate

C11H10Cl2O3 — CID 101068971

IUPACmethyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESCOC(=O)/C(=C/Cl)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)9(6-12)10(14)7-2-4-8(13)5-3-7/h2-6,10,14H,1H3/b9-6+
InChIKeyJOBNUSSLVACBGT-RMKNXTFCSA-N
MW261.10 g/mol
LogP2.67
Rot. Bonds3

About methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate

methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 101068971) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID101068971
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESCOC(=O)/C(=C/Cl)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)9(6-12)10(14)7-2-4-8(13)5-3-7/h2-6,10,14H,1H3/b9-6+
InChIKeyJOBNUSSLVACBGT-RMKNXTFCSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.67
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)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
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
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate
CID 54488923
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2S)-2-aminopropanoate
CID 88742822
[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate
CID 88741572
(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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate (CID 101068971) is methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate is COC(=O)/C(=C/Cl)C(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is JOBNUSSLVACBGT-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11(15)9(6-12)10(14)7-2-4-8(13)5-3-7/h2-6,10,14H,1H3/b9-6+.
What are the key properties of methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 261.10 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 101068971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).