ethyl 4-(3-chlorophenyl)but-3-enoate

C12H13ClO2 — CID 170795542

IUPACethyl 4-(3-chlorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3-7,9H,2,8H2,1H3
InChIKeyGOQYMDHJZUHUOT-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.31
Rot. Bonds4

About ethyl 4-(3-chlorophenyl)but-3-enoate

ethyl 4-(3-chlorophenyl)but-3-enoate (PubChem CID 170795542) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)but-3-enoate
PubChem CID170795542
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Nameethyl 4-(3-chlorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3-7,9H,2,8H2,1H3
InChIKeyGOQYMDHJZUHUOT-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
CID 170796522
ethyl 2-[7-(3-chlorophenyl)hept-6-enoxy]acetate
CID 139655919
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(3-chlorophenyl)but-3-enoate (CID 170795542) is ethyl 4-(3-chlorophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)but-3-enoate is CCOC(=O)CC=Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)but-3-enoate?
The InChIKey is GOQYMDHJZUHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)but-3-enoate?
ethyl 4-(3-chlorophenyl)but-3-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)but-3-enoate is sourced from PubChem (CID 170795542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).