(3-methylphenyl) 4-(2-methoxyethoxy)benzoate

C17H18O4 — CID 17178146

IUPAC(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C17H18O4/c1-13-4-3-5-16(12-13)21-17(18)14-6-8-15(9-7-14)20-11-10-19-2/h3-9,12H,10-11H2,1-2H3
InChIKeyWCXVISUOSBWZFT-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.24
Rot. Bonds6

About (3-methylphenyl) 4-(2-methoxyethoxy)benzoate

(3-methylphenyl) 4-(2-methoxyethoxy)benzoate (PubChem CID 17178146) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3-methylphenyl) 4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
PubChem CID17178146
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C17H18O4/c1-13-4-3-5-16(12-13)21-17(18)14-6-8-15(9-7-14)20-11-10-19-2/h3-9,12H,10-11H2,1-2H3
InChIKeyWCXVISUOSBWZFT-UHFFFAOYSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
N'-[4-(2-methoxyethoxy)benzoyl]-3-methylbenzohydrazide
CID 17353579
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate
CID 175119265
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-(2-methoxyethoxy)benzoate?
The IUPAC name of (3-methylphenyl) 4-(2-methoxyethoxy)benzoate (CID 17178146) is (3-methylphenyl) 4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for (3-methylphenyl) 4-(2-methoxyethoxy)benzoate?
The canonical SMILES for (3-methylphenyl) 4-(2-methoxyethoxy)benzoate is COCCOc1ccc(C(=O)Oc2cccc(C)c2)cc1.
What is the InChIKey of (3-methylphenyl) 4-(2-methoxyethoxy)benzoate?
The InChIKey is WCXVISUOSBWZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-13-4-3-5-16(12-13)21-17(18)14-6-8-15(9-7-14)20-11-10-19-2/h3-9,12H,10-11H2,1-2H3.
What are the key properties of (3-methylphenyl) 4-(2-methoxyethoxy)benzoate?
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate has a molecular weight of 286.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 17178146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).