4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid

C34H34O6 — CID 23140757

IUPAC4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid
SMILESCCC(C)(c1cc(C)c(Oc2ccc(C(=O)O)cc2)c(C)c1)c1cc(C)c(Oc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C34H34O6/c1-7-34(6,26-16-20(2)30(21(3)17-26)39-28-12-8-24(9-13-28)32(35)36)27-18-22(4)31(23(5)19-27)40-29-14-10-25(11-15-29)33(37)38/h8-19H,7H2,1-6H3,(H,35,36)(H,37,38)
InChIKeyXZCNQBIAJLZHLH-UHFFFAOYSA-N
MW538.64 g/mol
LogP8.62
Rot. Bonds9

About 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid

4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid (PubChem CID 23140757) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid
PubChem CID23140757
Molecular FormulaC34H34O6
Molecular Weight538.64 g/mol
Exact Mass538.24
IUPAC Name4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid
SMILESCCC(C)(c1cc(C)c(Oc2ccc(C(=O)O)cc2)c(C)c1)c1cc(C)c(Oc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C34H34O6/c1-7-34(6,26-16-20(2)30(21(3)17-26)39-28-12-8-24(9-13-28)32(35)36)27-18-22(4)31(23(5)19-27)40-29-14-10-25(11-15-29)33(37)38/h8-19H,7H2,1-6H3,(H,35,36)(H,37,38)
InChIKeyXZCNQBIAJLZHLH-UHFFFAOYSA-N
XLogP8.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid with MolForge

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Related Compounds

4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
CID 23140752
4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
CID 70962727
1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
CID 101495595
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
4-[4-[2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]phenol
CID 58792408
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
CID 165069523
4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
CID 88641419
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
4-(4-acetylphenoxy)benzoic acid
CID 60723234
4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
CID 139971212

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid?
The IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid (CID 23140757) is 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid is CCC(C)(c1cc(C)c(Oc2ccc(C(=O)O)cc2)c(C)c1)c1cc(C)c(Oc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid?
The InChIKey is XZCNQBIAJLZHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6/c1-7-34(6,26-16-20(2)30(21(3)17-26)39-28-12-8-24(9-13-28)32(35)36)27-18-22(4)31(23(5)19-27)40-29-14-10-25(11-15-29)33(37)38/h8-19H,7H2,1-6H3,(H,35,36)(H,37,38).
What are the key properties of 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid?
4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid has a molecular weight of 538.64 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid is sourced from PubChem (CID 23140757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).