phenyl 4-(4-phenoxycarbonylphenoxy)benzoate

C26H18O5 — CID 629054

IUPACphenyl 4-(4-phenoxycarbonylphenoxy)benzoate
SMILESO=C(Oc1ccccc1)c1ccc(Oc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H18O5/c27-25(30-21-7-3-1-4-8-21)19-11-15-23(16-12-19)29-24-17-13-20(14-18-24)26(28)31-22-9-5-2-6-10-22/h1-18H
InChIKeyIGAMXLXXKPNRAC-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.92
Rot. Bonds6

About phenyl 4-(4-phenoxycarbonylphenoxy)benzoate

phenyl 4-(4-phenoxycarbonylphenoxy)benzoate (PubChem CID 629054) has the molecular formula C26H18O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is phenyl 4-(4-phenoxycarbonylphenoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-(4-phenoxycarbonylphenoxy)benzoate
PubChem CID629054
Molecular FormulaC26H18O5
Molecular Weight410.43 g/mol
Exact Mass410.12
IUPAC Namephenyl 4-(4-phenoxycarbonylphenoxy)benzoate
SMILESO=C(Oc1ccccc1)c1ccc(Oc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H18O5/c27-25(30-21-7-3-1-4-8-21)19-11-15-23(16-12-19)29-24-17-13-20(14-18-24)26(28)31-22-9-5-2-6-10-22/h1-18H
InChIKeyIGAMXLXXKPNRAC-UHFFFAOYSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-(4-phenoxycarbonylphenoxy)benzoate?
The IUPAC name of phenyl 4-(4-phenoxycarbonylphenoxy)benzoate (CID 629054) is phenyl 4-(4-phenoxycarbonylphenoxy)benzoate.
What is the SMILES notation for phenyl 4-(4-phenoxycarbonylphenoxy)benzoate?
The canonical SMILES for phenyl 4-(4-phenoxycarbonylphenoxy)benzoate is O=C(Oc1ccccc1)c1ccc(Oc2ccc(C(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 4-(4-phenoxycarbonylphenoxy)benzoate?
The InChIKey is IGAMXLXXKPNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O5/c27-25(30-21-7-3-1-4-8-21)19-11-15-23(16-12-19)29-24-17-13-20(14-18-24)26(28)31-22-9-5-2-6-10-22/h1-18H.
What are the key properties of phenyl 4-(4-phenoxycarbonylphenoxy)benzoate?
phenyl 4-(4-phenoxycarbonylphenoxy)benzoate has a molecular weight of 410.43 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(4-phenoxycarbonylphenoxy)benzoate is sourced from PubChem (CID 629054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).