4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid

C13H14Br2O4 — CID 79415643

IUPAC4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1cc(Br)c(OC)cc1Br)C(=O)O
InChIInChI=1S/C13H14Br2O4/c1-3-8(13(16)17)4-5-19-12-7-9(14)11(18-2)6-10(12)15/h4,6-7H,3,5H2,1-2H3,(H,16,17)
InChIKeyFCDDMKUVZXYMKA-UHFFFAOYSA-N
MW394.06 g/mol
LogP4.02
Rot. Bonds6

About 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid

4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid (PubChem CID 79415643) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
PubChem CID79415643
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1cc(Br)c(OC)cc1Br)C(=O)O
InChIInChI=1S/C13H14Br2O4/c1-3-8(13(16)17)4-5-19-12-7-9(14)11(18-2)6-10(12)15/h4,6-7H,3,5H2,1-2H3,(H,16,17)
InChIKeyFCDDMKUVZXYMKA-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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

(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
CID 114042584
2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate
CID 79416396
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
CID 77100511
4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77100700
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 103588428
2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
CID 77101240
1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
CID 79406329
methyl 4-(2,6-dimethoxy-4-methylphenoxy)-2-ethylbut-2-enoate
CID 77101024
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid (CID 79415643) is 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid is CCC(=CCOc1cc(Br)c(OC)cc1Br)C(=O)O.
What is the InChIKey of 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid?
The InChIKey is FCDDMKUVZXYMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-3-8(13(16)17)4-5-19-12-7-9(14)11(18-2)6-10(12)15/h4,6-7H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid?
4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid has a molecular weight of 394.06 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 79415643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).