methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate

C16H15BrO3 — CID 170744490

IUPACmethyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(C)cc1Br
InChIInChI=1S/C16H15BrO3/c1-11-8-14(17)13(16(18)19-2)9-15(11)20-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyFJJWJXNTEIAXIR-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.12
Rot. Bonds4

About methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate

methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate (PubChem CID 170744490) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
PubChem CID170744490
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Namemethyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(C)cc1Br
InChIInChI=1S/C16H15BrO3/c1-11-8-14(17)13(16(18)19-2)9-15(11)20-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyFJJWJXNTEIAXIR-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate 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-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
methyl 1-phenyl-4-phenylmethoxynaphthalene-2-carboxylate
CID 147669047
methyl 6-methyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58437486

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate?
The IUPAC name of methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate (CID 170744490) is methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate is COC(=O)c1cc(OCc2ccccc2)c(C)cc1Br.
What is the InChIKey of methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate?
The InChIKey is FJJWJXNTEIAXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-11-8-14(17)13(16(18)19-2)9-15(11)20-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate?
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate has a molecular weight of 335.20 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate is sourced from PubChem (CID 170744490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).