4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid

C32H30O6 — CID 23140752

IUPAC4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
SMILESCCC(C)(c1ccc(Oc2ccc(C(=O)O)cc2)c(C)c1)c1ccc(Oc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C32H30O6/c1-5-32(4,24-10-16-28(20(2)18-24)37-26-12-6-22(7-13-26)30(33)34)25-11-17-29(21(3)19-25)38-27-14-8-23(9-15-27)31(35)36/h6-19H,5H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyHPFAMYIIUOTWTI-UHFFFAOYSA-N
MW510.59 g/mol
LogP8.00
Rot. Bonds9

About 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid

4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid (PubChem CID 23140752) has the molecular formula C32H30O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
PubChem CID23140752
Molecular FormulaC32H30O6
Molecular Weight510.59 g/mol
Exact Mass510.20
IUPAC Name4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
SMILESCCC(C)(c1ccc(Oc2ccc(C(=O)O)cc2)c(C)c1)c1ccc(Oc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C32H30O6/c1-5-32(4,24-10-16-28(20(2)18-24)37-26-12-6-22(7-13-26)30(33)34)25-11-17-29(21(3)19-25)38-27-14-8-23(9-15-27)31(35)36/h6-19H,5H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyHPFAMYIIUOTWTI-UHFFFAOYSA-N
XLogP8.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid with MolForge

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Related Compounds

4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid
CID 23140757
4-(4-iodo-2-methylphenoxy)benzoic acid
CID 165024392
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-[2-(3,4-dimethylphenyl)butan-2-yl]-1,2-dimethylbenzene;1-methyl-4-(4-methylphenoxy)benzene
CID 159088211
4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
CID 70962727
4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
CID 67941628
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid?
The IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid (CID 23140752) is 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid is CCC(C)(c1ccc(Oc2ccc(C(=O)O)cc2)c(C)c1)c1ccc(Oc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid?
The InChIKey is HPFAMYIIUOTWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O6/c1-5-32(4,24-10-16-28(20(2)18-24)37-26-12-6-22(7-13-26)30(33)34)25-11-17-29(21(3)19-25)38-27-14-8-23(9-15-27)31(35)36/h6-19H,5H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid?
4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 8.00, 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-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid is sourced from PubChem (CID 23140752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).