ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate

C12H13ClO3 — CID 170795714

IUPACethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)5-3-4-9-6-10(13)8-11(14)7-9/h3-4,6-8,14H,2,5H2,1H3
InChIKeyAVNRGEKPZLUEJU-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.01
Rot. Bonds4

About ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate

ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate (PubChem CID 170795714) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
PubChem CID170795714
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)5-3-4-9-6-10(13)8-11(14)7-9/h3-4,6-8,14H,2,5H2,1H3
InChIKeyAVNRGEKPZLUEJU-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
methyl 4-(3-amino-5-chlorophenyl)but-3-enoate
CID 170500565
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
3-chloro-5-(3-chloroprop-1-enyl)phenol
CID 169476931
3-chloro-5-(3-hydroxyprop-1-enyl)phenol
CID 169452950
methyl 4-(3-chloro-5-formylphenyl)but-3-enoate
CID 170500784
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate (CID 170795714) is ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(O)cc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate?
The InChIKey is AVNRGEKPZLUEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-16-12(15)5-3-4-9-6-10(13)8-11(14)7-9/h3-4,6-8,14H,2,5H2,1H3.
What are the key properties of ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate?
ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate has a molecular weight of 240.69 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate is sourced from PubChem (CID 170795714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).