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

C17H16BrNO5 — CID 139932775

IUPACmethyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(COc2cc(C(=O)OC)ccc2N)c1
InChIInChI=1S/C17H16BrNO5/c1-22-16(20)10-3-5-13(18)12(7-10)9-24-15-8-11(17(21)23-2)4-6-14(15)19/h3-8H,9,19H2,1-2H3
InChIKeyWHCBROVUACOOOD-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.18
Rot. Bonds5

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

methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate (PubChem CID 139932775) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
PubChem CID139932775
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Namemethyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(COc2cc(C(=O)OC)ccc2N)c1
InChIInChI=1S/C17H16BrNO5/c1-22-16(20)10-3-5-13(18)12(7-10)9-24-15-8-11(17(21)23-2)4-6-14(15)19/h3-8H,9,19H2,1-2H3
InChIKeyWHCBROVUACOOOD-UHFFFAOYSA-N
XLogP3.18
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 4-amino-3-[(5-fluoro-2-methylphenyl)methoxy]benzoate
CID 105372375
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate (CID 139932775) is methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate is COC(=O)c1ccc(Br)c(COc2cc(C(=O)OC)ccc2N)c1.
What is the InChIKey of methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate?
The InChIKey is WHCBROVUACOOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-22-16(20)10-3-5-13(18)12(7-10)9-24-15-8-11(17(21)23-2)4-6-14(15)19/h3-8H,9,19H2,1-2H3.
What are the key properties of methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate?
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate has a molecular weight of 394.22 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate is sourced from PubChem (CID 139932775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).