benzyl 3-(3-formylphenyl)benzoate

C21H16O3 — CID 177345183

IUPACbenzyl 3-(3-formylphenyl)benzoate
SMILESO=Cc1cccc(-c2cccc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C21H16O3/c22-14-17-8-4-9-18(12-17)19-10-5-11-20(13-19)21(23)24-15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyAGDVWJSRSGUAGT-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.52
Rot. Bonds5

About benzyl 3-(3-formylphenyl)benzoate

benzyl 3-(3-formylphenyl)benzoate (PubChem CID 177345183) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is benzyl 3-(3-formylphenyl)benzoate.

Molecular Properties

Compound Namebenzyl 3-(3-formylphenyl)benzoate
PubChem CID177345183
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Namebenzyl 3-(3-formylphenyl)benzoate
SMILESO=Cc1cccc(-c2cccc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C21H16O3/c22-14-17-8-4-9-18(12-17)19-10-5-11-20(13-19)21(23)24-15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyAGDVWJSRSGUAGT-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxybenzoate
CID 11736317
benzyl benzoate
CID 2345
[2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate
CID 138981671
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
benzyl 3-(5-cyanothiophen-2-yl)benzoate
CID 172650997
benzyl 3-aminobenzoate;methanol
CID 142867139
prop-2-enyl 3-phenylbenzoate
CID 22594829
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-(2-chloropyrimidin-4-yl)benzoate
CID 44754977
benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50885793
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-formylphenyl)benzoate?
The IUPAC name of benzyl 3-(3-formylphenyl)benzoate (CID 177345183) is benzyl 3-(3-formylphenyl)benzoate.
What is the SMILES notation for benzyl 3-(3-formylphenyl)benzoate?
The canonical SMILES for benzyl 3-(3-formylphenyl)benzoate is O=Cc1cccc(-c2cccc(C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of benzyl 3-(3-formylphenyl)benzoate?
The InChIKey is AGDVWJSRSGUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c22-14-17-8-4-9-18(12-17)19-10-5-11-20(13-19)21(23)24-15-16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of benzyl 3-(3-formylphenyl)benzoate?
benzyl 3-(3-formylphenyl)benzoate has a molecular weight of 316.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-formylphenyl)benzoate is sourced from PubChem (CID 177345183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).