methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate

C15H13BrFNO3 — CID 43380143

IUPACmethyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H13BrFNO3/c1-20-15(19)9-2-5-13(18)14(7-9)21-8-10-6-11(17)3-4-12(10)16/h2-7H,8,18H2,1H3
InChIKeyDUSYWEKHJAVRDQ-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.54
Rot. Bonds4

About methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate

methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate (PubChem CID 43380143) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
PubChem CID43380143
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Namemethyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H13BrFNO3/c1-20-15(19)9-2-5-13(18)14(7-9)21-8-10-6-11(17)3-4-12(10)16/h2-7H,8,18H2,1H3
InChIKeyDUSYWEKHJAVRDQ-UHFFFAOYSA-N
XLogP3.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]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-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 4-amino-3-[(5-fluoro-2-methylphenyl)methoxy]benzoate
CID 105372375
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 107341847
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
methyl 4-amino-3-(5-fluoro-2-methylphenoxy)benzoate
CID 102982938
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
CID 107882843
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate (CID 43380143) is methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate is COC(=O)c1ccc(N)c(OCc2cc(F)ccc2Br)c1.
What is the InChIKey of methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
The InChIKey is DUSYWEKHJAVRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-20-15(19)9-2-5-13(18)14(7-9)21-8-10-6-11(17)3-4-12(10)16/h2-7H,8,18H2,1H3.
What are the key properties of methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate has a molecular weight of 354.18 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 43380143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).