ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate

C12H12Cl2O3 — CID 118722954

IUPACethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-3-17-12(16)7(2)11(15)8-4-9(13)6-10(14)5-8/h4-6,11,15H,2-3H2,1H3
InChIKeyJVMHQCJQNQSRAC-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate

ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 118722954) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID118722954
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Nameethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-3-17-12(16)7(2)11(15)8-4-9(13)6-10(14)5-8/h4-6,11,15H,2-3H2,1H3
InChIKeyJVMHQCJQNQSRAC-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.15
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 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117329427
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
CID 158150253
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl 2-[hydroxy-(5-methylfuran-2-yl)methyl]prop-2-enoate
CID 43186479
ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate
CID 117472663
1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 2-(3,5-dichlorophenyl)-2-(methylamino)acetate
CID 60787061
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate (CID 118722954) is ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is JVMHQCJQNQSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-3-17-12(16)7(2)11(15)8-4-9(13)6-10(14)5-8/h4-6,11,15H,2-3H2,1H3.
What are the key properties of ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 275.13 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 118722954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).