benzyl 4-benzoyloxybenzoate

C21H16O4 — CID 734597

IUPACbenzyl 4-benzoyloxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16O4/c22-20(24-15-16-7-3-1-4-8-16)18-11-13-19(14-12-18)25-21(23)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyNMOYKBFAUKIKMN-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.26
Rot. Bonds5

About benzyl 4-benzoyloxybenzoate

benzyl 4-benzoyloxybenzoate (PubChem CID 734597) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is benzyl 4-benzoyloxybenzoate.

Molecular Properties

Compound Namebenzyl 4-benzoyloxybenzoate
PubChem CID734597
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Namebenzyl 4-benzoyloxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16O4/c22-20(24-15-16-7-3-1-4-8-16)18-11-13-19(14-12-18)25-21(23)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyNMOYKBFAUKIKMN-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl 4-benzoyloxybenzoate?
The IUPAC name of benzyl 4-benzoyloxybenzoate (CID 734597) is benzyl 4-benzoyloxybenzoate.
What is the SMILES notation for benzyl 4-benzoyloxybenzoate?
The canonical SMILES for benzyl 4-benzoyloxybenzoate is O=C(OCc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of benzyl 4-benzoyloxybenzoate?
The InChIKey is NMOYKBFAUKIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c22-20(24-15-16-7-3-1-4-8-16)18-11-13-19(14-12-18)25-21(23)17-9-5-2-6-10-17/h1-14H,15H2.
What are the key properties of benzyl 4-benzoyloxybenzoate?
benzyl 4-benzoyloxybenzoate has a molecular weight of 332.36 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-benzoyloxybenzoate is sourced from PubChem (CID 734597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).