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

C18H20O4 — CID 23012904

IUPAC(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cccc(C)c2C)cc1
InChIInChI=1S/C18H20O4/c1-13-5-4-6-17(14(13)2)22-18(19)15-7-9-16(10-8-15)21-12-11-20-3/h4-10H,11-12H2,1-3H3
InChIKeyGUTYQXHLYWAGPB-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.55
Rot. Bonds6

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

(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate (PubChem CID 23012904) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
PubChem CID23012904
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cccc(C)c2C)cc1
InChIInChI=1S/C18H20O4/c1-13-5-4-6-17(14(13)2)22-18(19)15-7-9-16(10-8-15)21-12-11-20-3/h4-10H,11-12H2,1-3H3
InChIKeyGUTYQXHLYWAGPB-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

(2-acetylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012920
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
[2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate
CID 101167982
(2,3-dimethylphenyl) 2-(4-methoxyphenoxy)acetate
CID 4927357
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
(2,4-dichlorophenyl) 4-(2-methoxyethoxy)benzoate
CID 23012898
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
(2,3-dimethylphenyl) 6-[1-[6-(2,3-dimethylphenoxy)carbonylnaphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 141401303

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
The IUPAC name of (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate (CID 23012904) is (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
The canonical SMILES for (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate is COCCOc1ccc(C(=O)Oc2cccc(C)c2C)cc1.
What is the InChIKey of (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
The InChIKey is GUTYQXHLYWAGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-13-5-4-6-17(14(13)2)22-18(19)15-7-9-16(10-8-15)21-12-11-20-3/h4-10H,11-12H2,1-3H3.
What are the key properties of (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate?
(2,3-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 (2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 23012904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).