(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate

C22H19BrO4 — CID 23012119

IUPAC(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
SMILESCc1cc(Br)ccc1OC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C22H19BrO4/c1-16-14-18(23)10-11-21(16)27-22(24)17-6-5-9-20(15-17)26-13-12-25-19-7-3-2-4-8-19/h2-11,14-15H,12-13H2,1H3
InChIKeyFMGNYYAQCOXAFW-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.43
Rot. Bonds7

About (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate

(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate (PubChem CID 23012119) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
PubChem CID23012119
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Name(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
SMILESCc1cc(Br)ccc1OC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C22H19BrO4/c1-16-14-18(23)10-11-21(16)27-22(24)17-6-5-9-20(15-17)26-13-12-25-19-7-3-2-4-8-19/h2-11,14-15H,12-13H2,1H3
InChIKeyFMGNYYAQCOXAFW-UHFFFAOYSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.43
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'}

Analyze (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
(2-methylphenyl) 3-butoxybenzoate
CID 23012315
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
(2-methylphenyl) 3-bromobenzoate
CID 530789
2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate
CID 17170843
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
(4-bromo-2-fluorophenyl) 3-phenoxybenzoate
CID 7924595
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717731

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate?
The IUPAC name of (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate (CID 23012119) is (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate is Cc1cc(Br)ccc1OC(=O)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate?
The InChIKey is FMGNYYAQCOXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO4/c1-16-14-18(23)10-11-21(16)27-22(24)17-6-5-9-20(15-17)26-13-12-25-19-7-3-2-4-8-19/h2-11,14-15H,12-13H2,1H3.
What are the key properties of (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate?
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate has a molecular weight of 427.29 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 23012119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).