(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate

C22H20O5 — CID 57017115

IUPAC(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate
SMILESO=C(Oc1ccc(O)cc1)C(CCOc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H20O5/c23-17-8-6-16(7-9-17)21(14-15-26-19-4-2-1-3-5-19)22(25)27-20-12-10-18(24)11-13-20/h1-13,21,23-24H,14-15H2
InChIKeyMXNXVDACKYUBHO-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.26
Rot. Bonds7

About (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate

(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate (PubChem CID 57017115) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate
PubChem CID57017115
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate
SMILESO=C(Oc1ccc(O)cc1)C(CCOc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H20O5/c23-17-8-6-16(7-9-17)21(14-15-26-19-4-2-1-3-5-19)22(25)27-20-12-10-18(24)11-13-20/h1-13,21,23-24H,14-15H2
InChIKeyMXNXVDACKYUBHO-UHFFFAOYSA-N
XLogP4.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-methylsulfanyl-2-phenylbutanoate
CID 174311229
phenyl 5-formyloxy-2-phenylpentanoate
CID 174942260
3-amino-2-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 121229070
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate
CID 57103138
[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
phenyl 4-(3-hydroxybutoxy)benzoate
CID 163536234
4-[5-(4-hydroxyphenoxy)-3-methylpentoxy]phenol
CID 20548958
(2R)-3-(4-hydroxyphenyl)-2-phenyl-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 40563834

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate?
The IUPAC name of (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate (CID 57017115) is (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate?
The canonical SMILES for (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate is O=C(Oc1ccc(O)cc1)C(CCOc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate?
The InChIKey is MXNXVDACKYUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c23-17-8-6-16(7-9-17)21(14-15-26-19-4-2-1-3-5-19)22(25)27-20-12-10-18(24)11-13-20/h1-13,21,23-24H,14-15H2.
What are the key properties of (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate?
(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate has a molecular weight of 364.40 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate is sourced from PubChem (CID 57017115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).