4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid

C23H22O4 — CID 134143163

IUPAC4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid
SMILESCc1ccc(Oc2cccc(-c3ccc(OCCCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C23H22O4/c1-17-7-11-21(12-8-17)27-22-5-2-4-19(16-22)18-9-13-20(14-10-18)26-15-3-6-23(24)25/h2,4-5,7-14,16H,3,6,15H2,1H3,(H,24,25)
InChIKeyVMUBDMITNQFYMG-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.70
Rot. Bonds8

About 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid

4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid (PubChem CID 134143163) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid
PubChem CID134143163
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid
SMILESCc1ccc(Oc2cccc(-c3ccc(OCCCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C23H22O4/c1-17-7-11-21(12-8-17)27-22-5-2-4-19(16-22)18-9-13-20(14-10-18)26-15-3-6-23(24)25/h2,4-5,7-14,16H,3,6,15H2,1H3,(H,24,25)
InChIKeyVMUBDMITNQFYMG-UHFFFAOYSA-N
XLogP5.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid (CID 134143163) is 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid is Cc1ccc(Oc2cccc(-c3ccc(OCCCC(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid?
The InChIKey is VMUBDMITNQFYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-17-7-11-21(12-8-17)27-22-5-2-4-19(16-22)18-9-13-20(14-10-18)26-15-3-6-23(24)25/h2,4-5,7-14,16H,3,6,15H2,1H3,(H,24,25).
What are the key properties of 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid?
4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid has a molecular weight of 362.43 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-methylphenoxy)phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 134143163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).