[2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate

C22H22Br4O2 — CID 22992613

IUPAC[2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(CCC)c(Br)c2)cc1Br
InChIInChI=1S/C22H22Br4O2/c1-6-7-15-16(23)8-13(9-17(15)24)22(4,5)14-10-18(25)20(19(26)11-14)28-21(27)12(2)3/h8-11H,2,6-7H2,1,3-5H3
InChIKeyXXDBLQLRJCOSAM-UHFFFAOYSA-N
MW638.03 g/mol
LogP8.50
Rot. Bonds6

About [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate

[2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 22992613) has the molecular formula C22H22Br4O2 and a molecular weight of 638.03 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID22992613
Molecular FormulaC22H22Br4O2
Molecular Weight638.03 g/mol
Exact Mass633.84
IUPAC Name[2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(CCC)c(Br)c2)cc1Br
InChIInChI=1S/C22H22Br4O2/c1-6-7-15-16(23)8-13(9-17(15)24)22(4,5)14-10-18(25)20(19(26)11-14)28-21(27)12(2)3/h8-11H,2,6-7H2,1,3-5H3
InChIKeyXXDBLQLRJCOSAM-UHFFFAOYSA-N
XLogP8.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.03
LogP ≤ 58.50
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

[4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate
CID 59739180
2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
CID 3341578
[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 54180984
[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 87751077
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
CID 3342522
2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167071208
[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate
CID 139838820
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate;methane
CID 160720421
[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
CID 3340927
[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
CID 70366856
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate (CID 22992613) is [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(CCC)c(Br)c2)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is XXDBLQLRJCOSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br4O2/c1-6-7-15-16(23)8-13(9-17(15)24)22(4,5)14-10-18(25)20(19(26)11-14)28-21(27)12(2)3/h8-11H,2,6-7H2,1,3-5H3.
What are the key properties of [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate?
[2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 638.03 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2-(3,5-dibromo-4-propylphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22992613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).