ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate

C12H14ClNO3 — CID 141377134

IUPACethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate
SMILESCCOC(=O)C=C(CN)Oc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-2-16-12(15)7-9(8-14)17-11-6-4-3-5-10(11)13/h3-7H,2,8,14H2,1H3
InChIKeyVAJZWTRICPVCLR-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.12
Rot. Bonds5

About ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate

ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate (PubChem CID 141377134) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate
PubChem CID141377134
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate
SMILESCCOC(=O)C=C(CN)Oc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-2-16-12(15)7-9(8-14)17-11-6-4-3-5-10(11)13/h3-7H,2,8,14H2,1H3
InChIKeyVAJZWTRICPVCLR-UHFFFAOYSA-N
XLogP2.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
CID 91547923
ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894821
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate
CID 67504384
(2-chlorophenyl) 2-aminoacetate;hydrochloride
CID 174643390
ethyl (E)-4-bromo-3-(2-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66895442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate?
The IUPAC name of ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate (CID 141377134) is ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate.
What is the SMILES notation for ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate?
The canonical SMILES for ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate is CCOC(=O)C=C(CN)Oc1ccccc1Cl.
What is the InChIKey of ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate?
The InChIKey is VAJZWTRICPVCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-16-12(15)7-9(8-14)17-11-6-4-3-5-10(11)13/h3-7H,2,8,14H2,1H3.
What are the key properties of ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate?
ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate has a molecular weight of 255.70 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate is sourced from PubChem (CID 141377134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).