methyl 3-formyl-5-phenylbenzoate

C15H12O3 — CID 88561174

IUPACmethyl 3-formyl-5-phenylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(-c2ccccc2)c1
InChIInChI=1S/C15H12O3/c1-18-15(17)14-8-11(10-16)7-13(9-14)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyYHBZOZFTLQGDHG-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.95
Rot. Bonds3

About methyl 3-formyl-5-phenylbenzoate

methyl 3-formyl-5-phenylbenzoate (PubChem CID 88561174) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 3-formyl-5-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-formyl-5-phenylbenzoate
PubChem CID88561174
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Namemethyl 3-formyl-5-phenylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(-c2ccccc2)c1
InChIInChI=1S/C15H12O3/c1-18-15(17)14-8-11(10-16)7-13(9-14)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyYHBZOZFTLQGDHG-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.95
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

dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 3-formyl-5-methylbenzoate
CID 58369548
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
CID 118439184
ethane;methyl 4-formylbenzoate
CID 91069506
3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate
CID 161093279

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-5-phenylbenzoate?
The IUPAC name of methyl 3-formyl-5-phenylbenzoate (CID 88561174) is methyl 3-formyl-5-phenylbenzoate.
What is the SMILES notation for methyl 3-formyl-5-phenylbenzoate?
The canonical SMILES for methyl 3-formyl-5-phenylbenzoate is COC(=O)c1cc(C=O)cc(-c2ccccc2)c1.
What is the InChIKey of methyl 3-formyl-5-phenylbenzoate?
The InChIKey is YHBZOZFTLQGDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-18-15(17)14-8-11(10-16)7-13(9-14)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of methyl 3-formyl-5-phenylbenzoate?
methyl 3-formyl-5-phenylbenzoate has a molecular weight of 240.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-5-phenylbenzoate is sourced from PubChem (CID 88561174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).