2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid

C26H25ClO4 — CID 59214992

IUPAC2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESCCc1cc(C(C)=O)ccc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25ClO4/c1-3-19-16-22(17(2)28)11-15-24(19)31-25(26(29)30)14-6-18-4-7-20(8-5-18)21-9-12-23(27)13-10-21/h4-5,7-13,15-16,25H,3,6,14H2,1-2H3,(H,29,30)
InChIKeyZIGNTCZYJXNBMU-UHFFFAOYSA-N
MW436.94 g/mol
LogP6.24
Rot. Bonds9

About 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid

2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid (PubChem CID 59214992) has the molecular formula C26H25ClO4 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
PubChem CID59214992
Molecular FormulaC26H25ClO4
Molecular Weight436.94 g/mol
Exact Mass436.14
IUPAC Name2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESCCc1cc(C(C)=O)ccc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25ClO4/c1-3-19-16-22(17(2)28)11-15-24(19)31-25(26(29)30)14-6-18-4-7-20(8-5-18)21-9-12-23(27)13-10-21/h4-5,7-13,15-16,25H,3,6,14H2,1-2H3,(H,29,30)
InChIKeyZIGNTCZYJXNBMU-UHFFFAOYSA-N
XLogP6.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-4-chlorophenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214926
2-(4-chloro-2-methoxyphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214996
2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214917
4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid
CID 88961617
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
CID 59214972
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
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid
CID 59214929

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid (CID 59214992) is 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid is CCc1cc(C(C)=O)ccc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The InChIKey is ZIGNTCZYJXNBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClO4/c1-3-19-16-22(17(2)28)11-15-24(19)31-25(26(29)30)14-6-18-4-7-20(8-5-18)21-9-12-23(27)13-10-21/h4-5,7-13,15-16,25H,3,6,14H2,1-2H3,(H,29,30).
What are the key properties of 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid has a molecular weight of 436.94 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59214992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).