benzyl 3-(3-methylphenyl)-2-oxopropanoate

C17H16O3 — CID 18370861

IUPACbenzyl 3-(3-methylphenyl)-2-oxopropanoate
SMILESCc1cccc(CC(=O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-13-6-5-9-15(10-13)11-16(18)17(19)20-12-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeyJALNGFODFZKJBD-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.85
Rot. Bonds5

About benzyl 3-(3-methylphenyl)-2-oxopropanoate

benzyl 3-(3-methylphenyl)-2-oxopropanoate (PubChem CID 18370861) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is benzyl 3-(3-methylphenyl)-2-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-(3-methylphenyl)-2-oxopropanoate
PubChem CID18370861
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namebenzyl 3-(3-methylphenyl)-2-oxopropanoate
SMILESCc1cccc(CC(=O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-13-6-5-9-15(10-13)11-16(18)17(19)20-12-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeyJALNGFODFZKJBD-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
CID 134392562
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
azanium 2-(3-methylphenyl)acetate
CID 141323779
diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate
CID 156867970
benzyl carbonochloridate;toluene
CID 86663382
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate
CID 59360918
3-(3-methylphenyl)-2-phenylpropanamide
CID 123295994
2-(3-methylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 113098761

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methylphenyl)-2-oxopropanoate?
The IUPAC name of benzyl 3-(3-methylphenyl)-2-oxopropanoate (CID 18370861) is benzyl 3-(3-methylphenyl)-2-oxopropanoate.
What is the SMILES notation for benzyl 3-(3-methylphenyl)-2-oxopropanoate?
The canonical SMILES for benzyl 3-(3-methylphenyl)-2-oxopropanoate is Cc1cccc(CC(=O)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-methylphenyl)-2-oxopropanoate?
The InChIKey is JALNGFODFZKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13-6-5-9-15(10-13)11-16(18)17(19)20-12-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3.
What are the key properties of benzyl 3-(3-methylphenyl)-2-oxopropanoate?
benzyl 3-(3-methylphenyl)-2-oxopropanoate has a molecular weight of 268.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-methylphenyl)-2-oxopropanoate is sourced from PubChem (CID 18370861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).