(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

C13H13Br2NO4 — CID 107739291

IUPAC(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)Oc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H13Br2NO4/c1-7(13(19)16-2)20-12-9(14)5-8(6-10(12)15)3-4-11(17)18/h3-7H,1-2H3,(H,16,19)(H,17,18)/b4-3+
InChIKeyAXSXEWAQDOQHQC-ONEGZZNKSA-N
MW407.06 g/mol
LogP2.82
Rot. Bonds5

About (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 107739291) has the molecular formula C13H13Br2NO4 and a molecular weight of 407.06 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID107739291
Molecular FormulaC13H13Br2NO4
Molecular Weight407.06 g/mol
Exact Mass404.92
IUPAC Name(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)Oc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H13Br2NO4/c1-7(13(19)16-2)20-12-9(14)5-8(6-10(12)15)3-4-11(17)18/h3-7H,1-2H3,(H,16,19)(H,17,18)/b4-3+
InChIKeyAXSXEWAQDOQHQC-ONEGZZNKSA-N
XLogP2.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580250
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799
(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 112614255
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 107743993
2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 107738224
(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (CID 107739291) is (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is CNC(=O)C(C)Oc1c(Br)cc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is AXSXEWAQDOQHQC-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13Br2NO4/c1-7(13(19)16-2)20-12-9(14)5-8(6-10(12)15)3-4-11(17)18/h3-7H,1-2H3,(H,16,19)(H,17,18)/b4-3+.
What are the key properties of (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 407.06 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 107739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).