[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate

C24H24Br2O6 — CID 20548978

IUPAC[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCCCCOc2ccc(OC(=O)C(=C)C)cc2Br)c(Br)c1
InChIInChI=1S/C24H24Br2O6/c1-15(2)23(27)31-17-7-9-21(19(25)13-17)29-11-5-6-12-30-22-10-8-18(14-20(22)26)32-24(28)16(3)4/h7-10,13-14H,1,3,5-6,11-12H2,2,4H3
InChIKeyOMOLTEWKSCPTOJ-UHFFFAOYSA-N
MW568.26 g/mol
LogP6.41
Rot. Bonds11

About [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate

[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate (PubChem CID 20548978) has the molecular formula C24H24Br2O6 and a molecular weight of 568.26 g/mol. Its IUPAC name is [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
PubChem CID20548978
Molecular FormulaC24H24Br2O6
Molecular Weight568.26 g/mol
Exact Mass565.99
IUPAC Name[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCCCCOc2ccc(OC(=O)C(=C)C)cc2Br)c(Br)c1
InChIInChI=1S/C24H24Br2O6/c1-15(2)23(27)31-17-7-9-21(19(25)13-17)29-11-5-6-12-30-22-10-8-18(14-20(22)26)32-24(28)16(3)4/h7-10,13-14H,1,3,5-6,11-12H2,2,4H3
InChIKeyOMOLTEWKSCPTOJ-UHFFFAOYSA-N
XLogP6.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.26
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
CID 134370010
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
4-(2-bromo-4-methoxyphenoxy)butan-2-one
CID 104708081
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
CID 54547953
[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
CID 70366856
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate (CID 20548978) is [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(OCCCCOc2ccc(OC(=O)C(=C)C)cc2Br)c(Br)c1.
What is the InChIKey of [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate?
The InChIKey is OMOLTEWKSCPTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2O6/c1-15(2)23(27)31-17-7-9-21(19(25)13-17)29-11-5-6-12-30-22-10-8-18(14-20(22)26)32-24(28)16(3)4/h7-10,13-14H,1,3,5-6,11-12H2,2,4H3.
What are the key properties of [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate?
[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate has a molecular weight of 568.26 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20548978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).