ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate

C12H13ClO3 — CID 66894720

IUPACethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Oc1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-3-15-12(14)8-9(2)16-11-7-5-4-6-10(11)13/h4-8H,3H2,1-2H3/b9-8-
InChIKeyCBZMNKAVDHSMKC-HJWRWDBZSA-N
MW240.69 g/mol
LogP3.19
Rot. Bonds4

About ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate

ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate (PubChem CID 66894720) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
PubChem CID66894720
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Oc1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-3-15-12(14)8-9(2)16-11-7-5-4-6-10(11)13/h4-8H,3H2,1-2H3/b9-8-
InChIKeyCBZMNKAVDHSMKC-HJWRWDBZSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.19
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 4-amino-3-(2-chlorophenoxy)but-2-enoate
CID 141377134
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
ethyl 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate
CID 66895112
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
CID 66894663
diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
CID 91547923
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate (CID 66894720) is ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate is CCOC(=O)/C=C(/C)Oc1ccccc1Cl.
What is the InChIKey of ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate?
The InChIKey is CBZMNKAVDHSMKC-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-15-12(14)8-9(2)16-11-7-5-4-6-10(11)13/h4-8H,3H2,1-2H3/b9-8-.
What are the key properties of ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate?
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate is sourced from PubChem (CID 66894720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).