[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate

C28H22O5S — CID 59273971

IUPAC[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate
SMILESCOc1ccc(Oc2ccc(OC(=O)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O5S/c1-19(29)20-3-15-26(16-4-20)34-27-17-5-21(6-18-27)28(30)33-25-13-11-24(12-14-25)32-23-9-7-22(31-2)8-10-23/h3-18H,1-2H3
InChIKeyAXNRNJBDVKLZGI-UHFFFAOYSA-N
MW470.55 g/mol
LogP7.06
Rot. Bonds8

About [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate

[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate (PubChem CID 59273971) has the molecular formula C28H22O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate
PubChem CID59273971
Molecular FormulaC28H22O5S
Molecular Weight470.55 g/mol
Exact Mass470.12
IUPAC Name[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate
SMILESCOc1ccc(Oc2ccc(OC(=O)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O5S/c1-19(29)20-3-15-26(16-4-20)34-27-17-5-21(6-18-27)28(30)33-25-13-11-24(12-14-25)32-23-9-7-22(31-2)8-10-23/h3-18H,1-2H3
InChIKeyAXNRNJBDVKLZGI-UHFFFAOYSA-N
XLogP7.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate
CID 171734138
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate?
The IUPAC name of [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate (CID 59273971) is [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate.
What is the SMILES notation for [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate?
The canonical SMILES for [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate is COc1ccc(Oc2ccc(OC(=O)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate?
The InChIKey is AXNRNJBDVKLZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O5S/c1-19(29)20-3-15-26(16-4-20)34-27-17-5-21(6-18-27)28(30)33-25-13-11-24(12-14-25)32-23-9-7-22(31-2)8-10-23/h3-18H,1-2H3.
What are the key properties of [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate?
[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate has a molecular weight of 470.55 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate is sourced from PubChem (CID 59273971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).