benzyl 2-(2-formylphenyl)-3-methylbenzoate

C22H18O3 — CID 170993305

IUPACbenzyl 2-(2-formylphenyl)-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccccc2)c1-c1ccccc1C=O
InChIInChI=1S/C22H18O3/c1-16-8-7-13-20(21(16)19-12-6-5-11-18(19)14-23)22(24)25-15-17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyBHKXITPNEOKXLU-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.83
Rot. Bonds5

About benzyl 2-(2-formylphenyl)-3-methylbenzoate

benzyl 2-(2-formylphenyl)-3-methylbenzoate (PubChem CID 170993305) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is benzyl 2-(2-formylphenyl)-3-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-(2-formylphenyl)-3-methylbenzoate
PubChem CID170993305
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Namebenzyl 2-(2-formylphenyl)-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccccc2)c1-c1ccccc1C=O
InChIInChI=1S/C22H18O3/c1-16-8-7-13-20(21(16)19-12-6-5-11-18(19)14-23)22(24)25-15-17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyBHKXITPNEOKXLU-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.83
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 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
benzyl 9-oxofluorene-4-carboxylate
CID 21241008
benzyl 2-[(E)-hydrazinylidenemethyl]benzoate
CID 145402503
benzyl N-(2-formyl-6-methylphenyl)carbamate
CID 123554285
benzyl 2-cyano-3-methylbenzoate
CID 172648951
(4-phenylphenyl)methyl 2,3-dimethylbenzoate
CID 7765271
3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248
benzyl 4-bromo-2-methylbenzoate
CID 22568915
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
2-phenylethyl 2-formylbenzoate
CID 10587030
benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate
CID 170335598
benzyl 2-(difluoromethoxy)benzoate
CID 55327292

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-formylphenyl)-3-methylbenzoate?
The IUPAC name of benzyl 2-(2-formylphenyl)-3-methylbenzoate (CID 170993305) is benzyl 2-(2-formylphenyl)-3-methylbenzoate.
What is the SMILES notation for benzyl 2-(2-formylphenyl)-3-methylbenzoate?
The canonical SMILES for benzyl 2-(2-formylphenyl)-3-methylbenzoate is Cc1cccc(C(=O)OCc2ccccc2)c1-c1ccccc1C=O.
What is the InChIKey of benzyl 2-(2-formylphenyl)-3-methylbenzoate?
The InChIKey is BHKXITPNEOKXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-16-8-7-13-20(21(16)19-12-6-5-11-18(19)14-23)22(24)25-15-17-9-3-2-4-10-17/h2-14H,15H2,1H3.
What are the key properties of benzyl 2-(2-formylphenyl)-3-methylbenzoate?
benzyl 2-(2-formylphenyl)-3-methylbenzoate has a molecular weight of 330.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-formylphenyl)-3-methylbenzoate is sourced from PubChem (CID 170993305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).