2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid

C28H27ClO7 — CID 59214917

IUPAC2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESCCOC(=O)COc1ccc(C(C)=O)c(OC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C28H27ClO7/c1-3-34-27(31)17-35-23-13-14-24(18(2)30)26(16-23)36-25(28(32)33)15-6-19-4-7-20(8-5-19)21-9-11-22(29)12-10-21/h4-5,7-14,16,25H,3,6,15,17H2,1-2H3,(H,32,33)
InChIKeyTZMJJWCYBQWWMP-UHFFFAOYSA-N
MW510.97 g/mol
LogP5.62
Rot. Bonds12

About 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid

2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid (PubChem CID 59214917) has the molecular formula C28H27ClO7 and a molecular weight of 510.97 g/mol. Its IUPAC name is 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
PubChem CID59214917
Molecular FormulaC28H27ClO7
Molecular Weight510.97 g/mol
Exact Mass510.14
IUPAC Name2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESCCOC(=O)COc1ccc(C(C)=O)c(OC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C28H27ClO7/c1-3-34-27(31)17-35-23-13-14-24(18(2)30)26(16-23)36-25(28(32)33)15-6-19-4-7-20(8-5-19)21-9-11-22(29)12-10-21/h4-5,7-14,16,25H,3,6,15,17H2,1-2H3,(H,32,33)
InChIKeyTZMJJWCYBQWWMP-UHFFFAOYSA-N
XLogP5.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic 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

2-(2-acetyl-4-chlorophenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214926
2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214992
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
CID 59214972
2-(4-chloro-2-methoxyphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214996
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid
CID 88961617
2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215034
2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215035
ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
CID 23204307
ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
CID 59846848
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid (CID 59214917) is 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid is CCOC(=O)COc1ccc(C(C)=O)c(OC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The InChIKey is TZMJJWCYBQWWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO7/c1-3-34-27(31)17-35-23-13-14-24(18(2)30)26(16-23)36-25(28(32)33)15-6-19-4-7-20(8-5-19)21-9-11-22(29)12-10-21/h4-5,7-14,16,25H,3,6,15,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid has a molecular weight of 510.97 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59214917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).