2-(3,5-dimethylbenzoyl)benzoate

C16H13O3- — CID 4526891

IUPAC2-(3,5-dimethylbenzoyl)benzoate
SMILESCc1cc(C)cc(C(=O)c2ccccc2C(=O)[O-])c1
InChIInChI=1S/C16H14O3/c1-10-7-11(2)9-12(8-10)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)/p-1
InChIKeyHZUPBXJFCOWJFZ-UHFFFAOYSA-M
MW253.28 g/mol
LogP1.90
Rot. Bonds3

About 2-(3,5-dimethylbenzoyl)benzoate

2-(3,5-dimethylbenzoyl)benzoate (PubChem CID 4526891) has the molecular formula C16H13O3- and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzoyl)benzoate.

Molecular Properties

Compound Name2-(3,5-dimethylbenzoyl)benzoate
PubChem CID4526891
Molecular FormulaC16H13O3-
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name2-(3,5-dimethylbenzoyl)benzoate
SMILESCc1cc(C)cc(C(=O)c2ccccc2C(=O)[O-])c1
InChIInChI=1S/C16H14O3/c1-10-7-11(2)9-12(8-10)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)/p-1
InChIKeyHZUPBXJFCOWJFZ-UHFFFAOYSA-M
XLogP1.90
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,5-dimethylbenzoyl)benzoate 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

azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate
CID 139085668
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
bis(3,5-dimethylphenyl)methanone
CID 15640171
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
2-(4-fluorobenzoyl)benzoate
CID 5082940
(2-bromo-3-methylphenyl)-(3,5-dimethylphenyl)methanone
CID 114024133
(3-chloro-5-methylphenyl)-(2-chlorophenyl)methanone
CID 114963332
3-benzoyl-2-methylbenzoate
CID 7723745
[2-(dimethylamino)phenyl]-phenylmethanone;1,3,5-trimethylbenzene
CID 175307989

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzoyl)benzoate?
The IUPAC name of 2-(3,5-dimethylbenzoyl)benzoate (CID 4526891) is 2-(3,5-dimethylbenzoyl)benzoate.
What is the SMILES notation for 2-(3,5-dimethylbenzoyl)benzoate?
The canonical SMILES for 2-(3,5-dimethylbenzoyl)benzoate is Cc1cc(C)cc(C(=O)c2ccccc2C(=O)[O-])c1.
What is the InChIKey of 2-(3,5-dimethylbenzoyl)benzoate?
The InChIKey is HZUPBXJFCOWJFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O3/c1-10-7-11(2)9-12(8-10)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)/p-1.
What are the key properties of 2-(3,5-dimethylbenzoyl)benzoate?
2-(3,5-dimethylbenzoyl)benzoate has a molecular weight of 253.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzoyl)benzoate is sourced from PubChem (CID 4526891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).