4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid

C14H15ClO6 — CID 14878288

IUPAC4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
SMILESCCOC(=O)COc1ccc(C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO6/c1-2-20-14(19)8-21-12-5-3-9(7-10(12)15)11(16)4-6-13(17)18/h3,5,7H,2,4,6,8H2,1H3,(H,17,18)
InChIKeyJHSJDSOOCASHRA-UHFFFAOYSA-N
MW314.72 g/mol
LogP2.33
Rot. Bonds8

About 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid

4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid (PubChem CID 14878288) has the molecular formula C14H15ClO6 and a molecular weight of 314.72 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
PubChem CID14878288
Molecular FormulaC14H15ClO6
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
SMILESCCOC(=O)COc1ccc(C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO6/c1-2-20-14(19)8-21-12-5-3-9(7-10(12)15)11(16)4-6-13(17)18/h3,5,7H,2,4,6,8H2,1H3,(H,17,18)
InChIKeyJHSJDSOOCASHRA-UHFFFAOYSA-N
XLogP2.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid 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

4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
CID 58833566
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
ethyl 2-[2-chloro-4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]phenoxy]acetate
CID 90865655
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
CID 68575677
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid (CID 14878288) is 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid is CCOC(=O)COc1ccc(C(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is JHSJDSOOCASHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO6/c1-2-20-14(19)8-21-12-5-3-9(7-10(12)15)11(16)4-6-13(17)18/h3,5,7H,2,4,6,8H2,1H3,(H,17,18).
What are the key properties of 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 314.72 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 14878288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).