methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate

C18H16O4 — CID 86629696

IUPACmethyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1CCC(=O)c1cccc(C=O)c1
InChIInChI=1S/C18H16O4/c1-22-18(21)16-8-3-2-6-14(16)9-10-17(20)15-7-4-5-13(11-15)12-19/h2-8,11-12H,9-10H2,1H3
InChIKeyYOGZYMJTFFDMCH-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.10
Rot. Bonds6

About methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate

methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate (PubChem CID 86629696) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
PubChem CID86629696
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1CCC(=O)c1cccc(C=O)c1
InChIInChI=1S/C18H16O4/c1-22-18(21)16-8-3-2-6-14(16)9-10-17(20)15-7-4-5-13(11-15)12-19/h2-8,11-12H,9-10H2,1H3
InChIKeyYOGZYMJTFFDMCH-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-(3-formylphenyl)sulfanylbenzoate
CID 139661372
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-(2-phenylethyl)benzoate
CID 59701000
[2-(2-methoxyphenyl)acetyl] 3-formylbenzoate
CID 174425921
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate
CID 141425299
3-[2-(dimethylamino)acetyl]benzaldehyde
CID 55272304
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate?
The IUPAC name of methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate (CID 86629696) is methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate?
The canonical SMILES for methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate is COC(=O)c1ccccc1CCC(=O)c1cccc(C=O)c1.
What is the InChIKey of methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate?
The InChIKey is YOGZYMJTFFDMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-22-18(21)16-8-3-2-6-14(16)9-10-17(20)15-7-4-5-13(11-15)12-19/h2-8,11-12H,9-10H2,1H3.
What are the key properties of methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate?
methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate has a molecular weight of 296.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate is sourced from PubChem (CID 86629696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).