ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate

C12H12Cl2O3 — CID 139784419

IUPACethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h4-6,15H,3H2,1-2H3/b7-4+
InChIKeySYVRACRKOPURQG-QPJJXVBHSA-N
MW275.13 g/mol
LogP3.67
Rot. Bonds3

About ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate

ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate (PubChem CID 139784419) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
PubChem CID139784419
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Nameethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h4-6,15H,3H2,1-2H3/b7-4+
InChIKeySYVRACRKOPURQG-QPJJXVBHSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.67
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

ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate
CID 70541669
ethyl (E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 15311955
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 3-[5-[6-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-methylprop-2-enoate
CID 59034792
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate
CID 54115505
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate (CID 139784419) is ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate?
The InChIKey is SYVRACRKOPURQG-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h4-6,15H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate has a molecular weight of 275.13 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 139784419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).