(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate

C13H14Br2O2 — CID 23590316

IUPAC(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(C(C)CC)cc1Br
InChIInChI=1S/C13H14Br2O2/c1-4-8(3)9-6-10(14)13(11(15)7-9)17-12(16)5-2/h5-8H,2,4H2,1,3H3
InChIKeyWDYYUAUZTHKWIB-UHFFFAOYSA-N
MW362.06 g/mol
LogP4.82
Rot. Bonds4

About (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate

(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate (PubChem CID 23590316) has the molecular formula C13H14Br2O2 and a molecular weight of 362.06 g/mol. Its IUPAC name is (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate
PubChem CID23590316
Molecular FormulaC13H14Br2O2
Molecular Weight362.06 g/mol
Exact Mass359.94
IUPAC Name(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(C(C)CC)cc1Br
InChIInChI=1S/C13H14Br2O2/c1-4-8(3)9-6-10(14)13(11(15)7-9)17-12(16)5-2/h5-8H,2,4H2,1,3H3
InChIKeyWDYYUAUZTHKWIB-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
(2,6-dibromophenyl) prop-2-enoate
CID 91415970
[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 54180984
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 163521211
[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 18714384
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
CID 17187790
1,3-dibromo-5-butan-2-ylbenzene
CID 54340883
(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate
CID 175393797
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
CID 175096593

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate?
The IUPAC name of (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate (CID 23590316) is (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate.
What is the SMILES notation for (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate?
The canonical SMILES for (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate is C=CC(=O)Oc1c(Br)cc(C(C)CC)cc1Br.
What is the InChIKey of (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate?
The InChIKey is WDYYUAUZTHKWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O2/c1-4-8(3)9-6-10(14)13(11(15)7-9)17-12(16)5-2/h5-8H,2,4H2,1,3H3.
What are the key properties of (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate?
(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate has a molecular weight of 362.06 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate is sourced from PubChem (CID 23590316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).