methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate

C14H12Br2N2O4 — CID 122207546

IUPACmethyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C14H12Br2N2O4/c1-21-12(19)7-22-9-4-2-8(3-5-9)17-14(20)11-6-10(15)13(16)18-11/h2-6,18H,7H2,1H3,(H,17,20)
InChIKeyPXGXRZWUEJQLOG-UHFFFAOYSA-N
MW432.07 g/mol
LogP3.34
Rot. Bonds5

About methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate

methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate (PubChem CID 122207546) has the molecular formula C14H12Br2N2O4 and a molecular weight of 432.07 g/mol. Its IUPAC name is methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate
PubChem CID122207546
Molecular FormulaC14H12Br2N2O4
Molecular Weight432.07 g/mol
Exact Mass429.92
IUPAC Namemethyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C14H12Br2N2O4/c1-21-12(19)7-22-9-4-2-8(3-5-9)17-14(20)11-6-10(15)13(16)18-11/h2-6,18H,7H2,1H3,(H,17,20)
InChIKeyPXGXRZWUEJQLOG-UHFFFAOYSA-N
XLogP3.34
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.07
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 122207547
methyl 2-[4-[(3-bromothiophene-2-carbonyl)amino]phenoxy]acetate
CID 60789152
diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate
CID 162661246
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
CID 55779946
methyl 2-[4-(furan-2-carbonylamino)phenoxy]acetate
CID 892442
N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 122207544
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(4-methoxyphenoxy)acetate
CID 19179597
methyl 2-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 2975656
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]phenoxy]acetate
CID 55962259

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate (CID 122207546) is methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1.
What is the InChIKey of methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate?
The InChIKey is PXGXRZWUEJQLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O4/c1-21-12(19)7-22-9-4-2-8(3-5-9)17-14(20)11-6-10(15)13(16)18-11/h2-6,18H,7H2,1H3,(H,17,20).
What are the key properties of methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate?
methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate has a molecular weight of 432.07 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 122207546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).