4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid

C34H34O6 — CID 67941628

IUPAC4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
SMILESCC(C)(C)c1cc(-c2ccc(Oc3ccc(C(=O)O)cc3)c(C(C)(C)C)c2)ccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H34O6/c1-33(2,3)27-19-23(11-17-29(27)39-25-13-7-21(8-14-25)31(35)36)24-12-18-30(28(20-24)34(4,5)6)40-26-15-9-22(10-16-26)32(37)38/h7-20H,1-6H3,(H,35,36)(H,37,38)
InChIKeyOQKHQIDVXIGSCL-UHFFFAOYSA-N
MW538.64 g/mol
LogP8.93
Rot. Bonds7

About 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid

4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid (PubChem CID 67941628) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
PubChem CID67941628
Molecular FormulaC34H34O6
Molecular Weight538.64 g/mol
Exact Mass538.24
IUPAC Name4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
SMILESCC(C)(C)c1cc(-c2ccc(Oc3ccc(C(=O)O)cc3)c(C(C)(C)C)c2)ccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H34O6/c1-33(2,3)27-19-23(11-17-29(27)39-25-13-7-21(8-14-25)31(35)36)24-12-18-30(28(20-24)34(4,5)6)40-26-15-9-22(10-16-26)32(37)38/h7-20H,1-6H3,(H,35,36)(H,37,38)
InChIKeyOQKHQIDVXIGSCL-UHFFFAOYSA-N
XLogP8.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid?
The IUPAC name of 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid (CID 67941628) is 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid is CC(C)(C)c1cc(-c2ccc(Oc3ccc(C(=O)O)cc3)c(C(C)(C)C)c2)ccc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid?
The InChIKey is OQKHQIDVXIGSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6/c1-33(2,3)27-19-23(11-17-29(27)39-25-13-7-21(8-14-25)31(35)36)24-12-18-30(28(20-24)34(4,5)6)40-26-15-9-22(10-16-26)32(37)38/h7-20H,1-6H3,(H,35,36)(H,37,38).
What are the key properties of 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid?
4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid has a molecular weight of 538.64 g/mol, XLogP of 8.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 67941628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).