methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate

C18H17BrO4 — CID 97161564

IUPACmethyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(=O)[C@@H](C)Br)cc2)cc1
InChIInChI=1S/C18H17BrO4/c1-12(19)17(20)14-7-9-16(10-8-14)23-11-13-3-5-15(6-4-13)18(21)22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyRCGXVHHOENVQMY-GFCCVEGCSA-N
MW377.23 g/mol
LogP4.02
Rot. Bonds6

About methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate (PubChem CID 97161564) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate
PubChem CID97161564
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Namemethyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(=O)[C@@H](C)Br)cc2)cc1
InChIInChI=1S/C18H17BrO4/c1-12(19)17(20)14-7-9-16(10-8-14)23-11-13-3-5-15(6-4-13)18(21)22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyRCGXVHHOENVQMY-GFCCVEGCSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]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

methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
methyl 4-[[4-[(2-phenylhydrazinyl)methyl]phenoxy]methyl]benzoate
CID 169385691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate (CID 97161564) is methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C(=O)[C@@H](C)Br)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate?
The InChIKey is RCGXVHHOENVQMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-12(19)17(20)14-7-9-16(10-8-14)23-11-13-3-5-15(6-4-13)18(21)22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate has a molecular weight of 377.23 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 97161564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).