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

C13H14Br2O4 — CID 107739221

IUPAC(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
SMILESCOC(C)COc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H14Br2O4/c1-8(18-2)7-19-13-10(14)5-9(6-11(13)15)3-4-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyQJGTZAKACNVALG-ONEGZZNKSA-N
MW394.06 g/mol
LogP3.72
Rot. Bonds6

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

(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid (PubChem CID 107739221) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
PubChem CID107739221
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
SMILESCOC(C)COc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H14Br2O4/c1-8(18-2)7-19-13-10(14)5-9(6-11(13)15)3-4-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyQJGTZAKACNVALG-ONEGZZNKSA-N
XLogP3.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 107739291
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid (CID 107739221) is (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid is COC(C)COc1c(Br)cc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid?
The InChIKey is QJGTZAKACNVALG-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-8(18-2)7-19-13-10(14)5-9(6-11(13)15)3-4-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).