(3-methylphenyl) 2-benzoylbenzoate

C21H16O3 — CID 102060854

IUPAC(3-methylphenyl) 2-benzoylbenzoate
SMILESCc1cccc(OC(=O)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16O3/c1-15-8-7-11-17(14-15)24-21(23)19-13-6-5-12-18(19)20(22)16-9-3-2-4-10-16/h2-14H,1H3
InChIKeyFNJQMVKTEORBTK-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.45
Rot. Bonds4

About (3-methylphenyl) 2-benzoylbenzoate

(3-methylphenyl) 2-benzoylbenzoate (PubChem CID 102060854) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3-methylphenyl) 2-benzoylbenzoate.

Molecular Properties

Compound Name(3-methylphenyl) 2-benzoylbenzoate
PubChem CID102060854
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name(3-methylphenyl) 2-benzoylbenzoate
SMILESCc1cccc(OC(=O)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16O3/c1-15-8-7-11-17(14-15)24-21(23)19-13-6-5-12-18(19)20(22)16-9-3-2-4-10-16/h2-14H,1H3
InChIKeyFNJQMVKTEORBTK-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
2-(3-methylbenzoyl)benzoic acid
CID 2801746
diphenyl 2-benzoylbenzene-1,4-dicarboxylate
CID 71318917
(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate
CID 175119265
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
(3-methylphenyl) N-benzoylcarbamate
CID 790837
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone
CID 174506656
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-benzoylbenzoate?
The IUPAC name of (3-methylphenyl) 2-benzoylbenzoate (CID 102060854) is (3-methylphenyl) 2-benzoylbenzoate.
What is the SMILES notation for (3-methylphenyl) 2-benzoylbenzoate?
The canonical SMILES for (3-methylphenyl) 2-benzoylbenzoate is Cc1cccc(OC(=O)c2ccccc2C(=O)c2ccccc2)c1.
What is the InChIKey of (3-methylphenyl) 2-benzoylbenzoate?
The InChIKey is FNJQMVKTEORBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-15-8-7-11-17(14-15)24-21(23)19-13-6-5-12-18(19)20(22)16-9-3-2-4-10-16/h2-14H,1H3.
What are the key properties of (3-methylphenyl) 2-benzoylbenzoate?
(3-methylphenyl) 2-benzoylbenzoate has a molecular weight of 316.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-benzoylbenzoate is sourced from PubChem (CID 102060854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).