methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate

C17H15BrO4 — CID 89453280

IUPACmethyl 2-bromo-4-(4-ethoxybenzoyl)benzoate
SMILESCCOc1ccc(C(=O)c2ccc(C(=O)OC)c(Br)c2)cc1
InChIInChI=1S/C17H15BrO4/c1-3-22-13-7-4-11(5-8-13)16(19)12-6-9-14(15(18)10-12)17(20)21-2/h4-10H,3H2,1-2H3
InChIKeyBKWIMBZJCNFRII-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate

methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate (PubChem CID 89453280) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(4-ethoxybenzoyl)benzoate
PubChem CID89453280
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Namemethyl 2-bromo-4-(4-ethoxybenzoyl)benzoate
SMILESCCOc1ccc(C(=O)c2ccc(C(=O)OC)c(Br)c2)cc1
InChIInChI=1S/C17H15BrO4/c1-3-22-13-7-4-11(5-8-13)16(19)12-6-9-14(15(18)10-12)17(20)21-2/h4-10H,3H2,1-2H3
InChIKeyBKWIMBZJCNFRII-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-bromo-4-(4-ethoxybenzoyl)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

(2-bromo-4-ethoxyphenyl)-(3-bromo-4-methylphenyl)methanone
CID 81471764
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate
CID 89453336
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
methyl 3-bromo-5-ethoxy-2-hydroxybenzoate
CID 90416815
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
(5-bromo-2-chloro-3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 89283810
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
(2-bromo-4-ethoxyphenyl)-(2,4-dibromophenyl)methanone
CID 107949965
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
3-bromo-N'-(4-ethoxybenzoyl)-4-methoxybenzohydrazide
CID 4948726

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate?
The IUPAC name of methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate (CID 89453280) is methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate is CCOc1ccc(C(=O)c2ccc(C(=O)OC)c(Br)c2)cc1.
What is the InChIKey of methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate?
The InChIKey is BKWIMBZJCNFRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-3-22-13-7-4-11(5-8-13)16(19)12-6-9-14(15(18)10-12)17(20)21-2/h4-10H,3H2,1-2H3.
What are the key properties of methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate?
methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate has a molecular weight of 363.21 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate is sourced from PubChem (CID 89453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).