methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate

C18H18O3 — CID 57234308

IUPACmethyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CCC=O)cc1-c1ccccc1C
InChIInChI=1S/C18H18O3/c1-13-6-3-4-8-15(13)17-12-14(7-5-11-19)9-10-16(17)18(20)21-2/h3-4,6,8-12H,5,7H2,1-2H3
InChIKeyRWKTWAWJNKXGLJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate

methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate (PubChem CID 57234308) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
PubChem CID57234308
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CCC=O)cc1-c1ccccc1C
InChIInChI=1S/C18H18O3/c1-13-6-3-4-8-15(13)17-12-14(7-5-11-19)9-10-16(17)18(20)21-2/h3-4,6,8-12H,5,7H2,1-2H3
InChIKeyRWKTWAWJNKXGLJ-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.58
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 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
CID 20699864
methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
CID 59948421
methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
CID 70224929
methyl 2-bromo-5-(3-oxopropyl)benzoate
CID 134648506
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
1-[4-ethyl-2-(2-methylphenyl)phenyl]ethanone
CID 20665286
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate
CID 20649179
2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
CID 23436218

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate?
The IUPAC name of methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate (CID 57234308) is methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate is COC(=O)c1ccc(CCC=O)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate?
The InChIKey is RWKTWAWJNKXGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13-6-3-4-8-15(13)17-12-14(7-5-11-19)9-10-16(17)18(20)21-2/h3-4,6,8-12H,5,7H2,1-2H3.
What are the key properties of methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate?
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate has a molecular weight of 282.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate is sourced from PubChem (CID 57234308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).