(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate

C17H18O3 — CID 78809316

IUPAC(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18O3/c1-12-7-8-13(2)16(9-12)20-17(18)15-6-4-5-14(10-15)11-19-3/h4-10H,11H2,1-3H3
InChIKeyZCSGVUXUAIFISM-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.67
Rot. Bonds4

About (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate

(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate (PubChem CID 78809316) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate
PubChem CID78809316
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18O3/c1-12-7-8-13(2)16(9-12)20-17(18)15-6-4-5-14(10-15)11-19-3/h4-10H,11H2,1-3H3
InChIKeyZCSGVUXUAIFISM-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.67
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

(2,4-dimethylphenyl) 3-(methoxymethyl)benzoate
CID 55383167
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
CID 23013073
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
propyl 3-(methoxymethyl)benzoate
CID 78846700
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
(4-propoxyphenyl) 3-(methoxymethyl)benzoate
CID 55382877
2-(2,5-dimethylphenoxy)-N-[3-(methoxymethyl)phenyl]propanamide
CID 133164632
1-[3-(methoxymethyl)phenyl]ethanone;1-[4-(methoxymethyl)phenyl]ethanone
CID 54297695
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate?
The IUPAC name of (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate (CID 78809316) is (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)Oc2cc(C)ccc2C)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate?
The InChIKey is ZCSGVUXUAIFISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-7-8-13(2)16(9-12)20-17(18)15-6-4-5-14(10-15)11-19-3/h4-10H,11H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate?
(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-(methoxymethyl)benzoate is sourced from PubChem (CID 78809316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).