(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C12H11Br2NO4 — CID 107739337

IUPAC(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCNC(=O)COc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C12H11Br2NO4/c1-15-10(16)6-19-12-8(13)4-7(5-9(12)14)2-3-11(17)18/h2-5H,6H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyRFNPYJILFNRKQV-NSCUHMNNSA-N
MW393.03 g/mol
LogP2.43
Rot. Bonds5

About (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 107739337) has the molecular formula C12H11Br2NO4 and a molecular weight of 393.03 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID107739337
Molecular FormulaC12H11Br2NO4
Molecular Weight393.03 g/mol
Exact Mass390.91
IUPAC Name(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCNC(=O)COc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C12H11Br2NO4/c1-15-10(16)6-19-12-8(13)4-7(5-9(12)14)2-3-11(17)18/h2-5H,6H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyRFNPYJILFNRKQV-NSCUHMNNSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.03
LogP ≤ 52.43
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-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 107739291
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 171146647
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 107739337) is (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is CNC(=O)COc1c(Br)cc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is RFNPYJILFNRKQV-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11Br2NO4/c1-15-10(16)6-19-12-8(13)4-7(5-9(12)14)2-3-11(17)18/h2-5H,6H2,1H3,(H,15,16)(H,17,18)/b3-2+.
What are the key properties of (E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 393.03 g/mol, XLogP of 2.43, 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-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).