ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate

C18H17ClO5 — CID 162742556

IUPACethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C18H17ClO5/c1-2-23-18(22)9-8-17(21)15-11-14(6-7-16(15)20)24-13-5-3-4-12(19)10-13/h3-7,10-11,20H,2,8-9H2,1H3
InChIKeyUGDWOBSAHJHGBZ-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.36
Rot. Bonds7

About ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate

ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate (PubChem CID 162742556) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
PubChem CID162742556
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Nameethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C18H17ClO5/c1-2-23-18(22)9-8-17(21)15-11-14(6-7-16(15)20)24-13-5-3-4-12(19)10-13/h3-7,10-11,20H,2,8-9H2,1H3
InChIKeyUGDWOBSAHJHGBZ-UHFFFAOYSA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate 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-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742764
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
CID 3348725
ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742813
ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492046
ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742859
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742716
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate (CID 162742556) is ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc(Oc2cccc(Cl)c2)ccc1O.
What is the InChIKey of ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
The InChIKey is UGDWOBSAHJHGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-2-23-18(22)9-8-17(21)15-11-14(6-7-16(15)20)24-13-5-3-4-12(19)10-13/h3-7,10-11,20H,2,8-9H2,1H3.
What are the key properties of ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate has a molecular weight of 348.78 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 162742556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).