(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate

C18H20O4 — CID 23012902

IUPAC(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H20O4/c1-13-10-14(2)12-17(11-13)22-18(19)15-4-6-16(7-5-15)21-9-8-20-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPGDPMEJXZQOJGQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.55
Rot. Bonds6

About (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate

(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate (PubChem CID 23012902) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
PubChem CID23012902
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H20O4/c1-13-10-14(2)12-17(11-13)22-18(19)15-4-6-16(7-5-15)21-9-8-20-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPGDPMEJXZQOJGQ-UHFFFAOYSA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.55
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-methoxyethoxy)benzoate
CID 17178146
(3,5-dimethylphenyl) 4-heptoxybenzoate
CID 23011864
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
The IUPAC name of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate (CID 23012902) is (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
The canonical SMILES for (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate is COCCOc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1.
What is the InChIKey of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
The InChIKey is PGDPMEJXZQOJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-13-10-14(2)12-17(11-13)22-18(19)15-4-6-16(7-5-15)21-9-8-20-3/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate has a molecular weight of 300.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 23012902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).