2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate

C18H20O4 — CID 55386133

IUPAC2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCCOc2cccc(C)c2)c1
InChIInChI=1S/C18H20O4/c1-14-5-3-8-17(11-14)21-9-10-22-18(19)16-7-4-6-15(12-16)13-20-2/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyBRAQAHOQUFSYSU-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.38
Rot. Bonds7

About 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate

2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate (PubChem CID 55386133) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
PubChem CID55386133
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCCOc2cccc(C)c2)c1
InChIInChI=1S/C18H20O4/c1-14-5-3-8-17(11-14)21-9-10-22-18(19)16-7-4-6-15(12-16)13-20-2/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyBRAQAHOQUFSYSU-UHFFFAOYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386131
propyl 3-(methoxymethyl)benzoate
CID 78846700
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 7571434
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 7829861
(4-propoxyphenyl) 3-(methoxymethyl)benzoate
CID 55382877
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate (CID 55386133) is 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCCOc2cccc(C)c2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate?
The InChIKey is BRAQAHOQUFSYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-14-5-3-8-17(11-14)21-9-10-22-18(19)16-7-4-6-15(12-16)13-20-2/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate?
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate has a molecular weight of 300.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate is sourced from PubChem (CID 55386133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).