2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid

C28H31ClO5 — CID 22761096

IUPAC2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OC(C)(C(=O)O)c2ccc(OCCCOc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C28H31ClO5/c1-27(2,3)20-6-14-25(15-7-20)34-28(4,26(30)31)21-8-12-23(13-9-21)32-18-5-19-33-24-16-10-22(29)11-17-24/h6-17H,5,18-19H2,1-4H3,(H,30,31)
InChIKeyVWEKOGKOCPAFPL-UHFFFAOYSA-N
MW483.00 g/mol
LogP6.86
Rot. Bonds10

About 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid

2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid (PubChem CID 22761096) has the molecular formula C28H31ClO5 and a molecular weight of 483.00 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
PubChem CID22761096
Molecular FormulaC28H31ClO5
Molecular Weight483.00 g/mol
Exact Mass482.19
IUPAC Name2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OC(C)(C(=O)O)c2ccc(OCCCOc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C28H31ClO5/c1-27(2,3)20-6-14-25(15-7-20)34-28(4,26(30)31)21-8-12-23(13-9-21)32-18-5-19-33-24-16-10-22(29)11-17-24/h6-17H,5,18-19H2,1-4H3,(H,30,31)
InChIKeyVWEKOGKOCPAFPL-UHFFFAOYSA-N
XLogP6.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22761156
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate
CID 2370573
4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide
CID 167786860
4-(4-tert-butylphenoxy)butanamide
CID 82041345
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
CID 131878857
CID 131878857
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
CID 67746394
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid (CID 22761096) is 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid is CC(C)(C)c1ccc(OC(C)(C(=O)O)c2ccc(OCCCOc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is VWEKOGKOCPAFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClO5/c1-27(2,3)20-6-14-25(15-7-20)34-28(4,26(30)31)21-8-12-23(13-9-21)32-18-5-19-33-24-16-10-22(29)11-17-24/h6-17H,5,18-19H2,1-4H3,(H,30,31).
What are the key properties of 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid?
2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 483.00 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 22761096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).