[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate

C18H18O3 — CID 157120542

IUPAC[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)CCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3/c1-13-3-7-15(8-4-13)17(19)11-12-21-18(20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyHXMYHFDBQMHSNF-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.73
Rot. Bonds5

About [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate

[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate (PubChem CID 157120542) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
PubChem CID157120542
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)CCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3/c1-13-3-7-15(8-4-13)17(19)11-12-21-18(20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyHXMYHFDBQMHSNF-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
but-3-enyl 4-methylbenzoate
CID 13040417
triacontyl 4-methylbenzoate
CID 151561667
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
5-oxononyl 4-methylbenzoate
CID 102035824
pent-4-enyl 4-methylbenzoate
CID 176964104
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
iodo 4-methylbenzoate;methanamine
CID 142260547

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate?
The IUPAC name of [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate (CID 157120542) is [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate.
What is the SMILES notation for [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate?
The canonical SMILES for [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate is Cc1ccc(C(=O)CCOC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate?
The InChIKey is HXMYHFDBQMHSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13-3-7-15(8-4-13)17(19)11-12-21-18(20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate?
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate is sourced from PubChem (CID 157120542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).