benzaldehyde;benzoyl benzoate

C21H16O4 — CID 160747482

IUPACbenzaldehyde;benzoyl benzoate
SMILESO=C(OC(=O)c1ccccc1)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C14H10O3.C7H6O/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;8-6-7-4-2-1-3-5-7/h1-10H;1-6H
InChIKeyRWJKJHORFBDCJN-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.18
Rot. Bonds3

About benzaldehyde;benzoyl benzoate

benzaldehyde;benzoyl benzoate (PubChem CID 160747482) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is benzaldehyde;benzoyl benzoate.

Molecular Properties

Compound Namebenzaldehyde;benzoyl benzoate
PubChem CID160747482
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Namebenzaldehyde;benzoyl benzoate
SMILESO=C(OC(=O)c1ccccc1)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C14H10O3.C7H6O/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;8-6-7-4-2-1-3-5-7/h1-10H;1-6H
InChIKeyRWJKJHORFBDCJN-UHFFFAOYSA-N
XLogP4.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzaldehyde;carbonic acid;hydrate
CID 173060917
oxaldehydoyl benzoate
CID 54378501
benzoyl benzoate;methylperoxymethane
CID 88758305
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
benzoyl benzoate;benzoyl chloride
CID 157050310
benzaldehyde;hydrate
CID 86741597
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;ethane
CID 54495732
benzaldehyde;ethene
CID 22005957
CID 162308474
CID 162308474
acetyl chloride;benzaldehyde
CID 88812659

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;benzoyl benzoate?
The IUPAC name of benzaldehyde;benzoyl benzoate (CID 160747482) is benzaldehyde;benzoyl benzoate.
What is the SMILES notation for benzaldehyde;benzoyl benzoate?
The canonical SMILES for benzaldehyde;benzoyl benzoate is O=C(OC(=O)c1ccccc1)c1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;benzoyl benzoate?
The InChIKey is RWJKJHORFBDCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3.C7H6O/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;8-6-7-4-2-1-3-5-7/h1-10H;1-6H.
What are the key properties of benzaldehyde;benzoyl benzoate?
benzaldehyde;benzoyl benzoate has a molecular weight of 332.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;benzoyl benzoate is sourced from PubChem (CID 160747482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).