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

C13H14Br2O3 — CID 107739252

IUPAC(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
SMILESCC(C)COc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H14Br2O3/c1-8(2)7-18-13-10(14)5-9(6-11(13)15)3-4-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyJHYNEZBYPVJYHD-ONEGZZNKSA-N
MW378.06 g/mol
LogP4.34
Rot. Bonds5

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

(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid (PubChem CID 107739252) has the molecular formula C13H14Br2O3 and a molecular weight of 378.06 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
PubChem CID107739252
Molecular FormulaC13H14Br2O3
Molecular Weight378.06 g/mol
Exact Mass375.93
IUPAC Name(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
SMILESCC(C)COc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H14Br2O3/c1-8(2)7-18-13-10(14)5-9(6-11(13)15)3-4-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyJHYNEZBYPVJYHD-ONEGZZNKSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
(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
(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-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 107739291
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid (CID 107739252) is (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid is CC(C)COc1c(Br)cc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The InChIKey is JHYNEZBYPVJYHD-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14Br2O3/c1-8(2)7-18-13-10(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-methylpropoxy)phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid has a molecular weight of 378.06 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).