ethyl 3-(2,5-dichlorophenoxy)but-2-enoate

C12H12Cl2O3 — CID 66894690

IUPACethyl 3-(2,5-dichlorophenoxy)but-2-enoate
SMILESCCOC(=O)C=C(C)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-3-16-12(15)6-8(2)17-11-7-9(13)4-5-10(11)14/h4-7H,3H2,1-2H3
InChIKeyPIIAMWQLYFHMID-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.84
Rot. Bonds4

About ethyl 3-(2,5-dichlorophenoxy)but-2-enoate

ethyl 3-(2,5-dichlorophenoxy)but-2-enoate (PubChem CID 66894690) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is ethyl 3-(2,5-dichlorophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dichlorophenoxy)but-2-enoate
PubChem CID66894690
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Nameethyl 3-(2,5-dichlorophenoxy)but-2-enoate
SMILESCCOC(=O)C=C(C)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-3-16-12(15)6-8(2)17-11-7-9(13)4-5-10(11)14/h4-7H,3H2,1-2H3
InChIKeyPIIAMWQLYFHMID-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894821
ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
CID 66894663
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
(2,5-dichlorophenyl) 2-ethylbutanoate
CID 91695920
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
ethyl 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dichlorophenoxy)but-2-enoate?
The IUPAC name of ethyl 3-(2,5-dichlorophenoxy)but-2-enoate (CID 66894690) is ethyl 3-(2,5-dichlorophenoxy)but-2-enoate.
What is the SMILES notation for ethyl 3-(2,5-dichlorophenoxy)but-2-enoate?
The canonical SMILES for ethyl 3-(2,5-dichlorophenoxy)but-2-enoate is CCOC(=O)C=C(C)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 3-(2,5-dichlorophenoxy)but-2-enoate?
The InChIKey is PIIAMWQLYFHMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-3-16-12(15)6-8(2)17-11-7-9(13)4-5-10(11)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,5-dichlorophenoxy)but-2-enoate?
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate has a molecular weight of 275.13 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dichlorophenoxy)but-2-enoate is sourced from PubChem (CID 66894690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).