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

C18H19BrO4 — CID 23013073

IUPAC(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cc(C)ccc2C)cc1Br
InChIInChI=1S/C18H19BrO4/c1-12-4-5-13(2)17(10-12)23-18(20)14-6-7-16(15(19)11-14)22-9-8-21-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyPLBVYDHIQMTFKO-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.31
Rot. Bonds6

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

(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate (PubChem CID 23013073) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
PubChem CID23013073
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2cc(C)ccc2C)cc1Br
InChIInChI=1S/C18H19BrO4/c1-12-4-5-13(2)17(10-12)23-18(20)14-6-7-16(15(19)11-14)22-9-8-21-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyPLBVYDHIQMTFKO-UHFFFAOYSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.31
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

(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
3-bromo-N-(2,5-dimethylphenyl)-4-propoxybenzamide
CID 17342692
(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate
CID 78809316
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone
CID 104657138
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate?
The IUPAC name of (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate (CID 23013073) is (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate is COCCOc1ccc(C(=O)Oc2cc(C)ccc2C)cc1Br.
What is the InChIKey of (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate?
The InChIKey is PLBVYDHIQMTFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-12-4-5-13(2)17(10-12)23-18(20)14-6-7-16(15(19)11-14)22-9-8-21-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate?
(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate has a molecular weight of 379.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 23013073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).