methyl 3-formyl-4-(4-methylphenyl)benzoate

C16H14O3 — CID 156580319

IUPACmethyl 3-formyl-4-(4-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C)cc2)c(C=O)c1
InChIInChI=1S/C16H14O3/c1-11-3-5-12(6-4-11)15-8-7-13(16(18)19-2)9-14(15)10-17/h3-10H,1-2H3
InChIKeyKIZGEDUTMUIJPH-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.26
Rot. Bonds3

About methyl 3-formyl-4-(4-methylphenyl)benzoate

methyl 3-formyl-4-(4-methylphenyl)benzoate (PubChem CID 156580319) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3-formyl-4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-formyl-4-(4-methylphenyl)benzoate
PubChem CID156580319
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namemethyl 3-formyl-4-(4-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C)cc2)c(C=O)c1
InChIInChI=1S/C16H14O3/c1-11-3-5-12(6-4-11)15-8-7-13(16(18)19-2)9-14(15)10-17/h3-10H,1-2H3
InChIKeyKIZGEDUTMUIJPH-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.26
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

methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate
CID 132602241
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-ethynyl-3-formylbenzoate
CID 178201650
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate
CID 135029512
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54156061
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-4-(4-methylphenyl)benzoate?
The IUPAC name of methyl 3-formyl-4-(4-methylphenyl)benzoate (CID 156580319) is methyl 3-formyl-4-(4-methylphenyl)benzoate.
What is the SMILES notation for methyl 3-formyl-4-(4-methylphenyl)benzoate?
The canonical SMILES for methyl 3-formyl-4-(4-methylphenyl)benzoate is COC(=O)c1ccc(-c2ccc(C)cc2)c(C=O)c1.
What is the InChIKey of methyl 3-formyl-4-(4-methylphenyl)benzoate?
The InChIKey is KIZGEDUTMUIJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-3-5-12(6-4-11)15-8-7-13(16(18)19-2)9-14(15)10-17/h3-10H,1-2H3.
What are the key properties of methyl 3-formyl-4-(4-methylphenyl)benzoate?
methyl 3-formyl-4-(4-methylphenyl)benzoate has a molecular weight of 254.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-4-(4-methylphenyl)benzoate is sourced from PubChem (CID 156580319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).