2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate

C16H20Br2O3 — CID 22628637

IUPAC2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1c(Br)cc(Br)cc1C(C)CC
InChIInChI=1S/C16H20Br2O3/c1-5-11(4)13-8-12(17)9-14(18)15(13)20-6-7-21-16(19)10(2)3/h8-9,11H,2,5-7H2,1,3-4H3
InChIKeyAESWWKAGCBJDKU-UHFFFAOYSA-N
MW420.14 g/mol
LogP5.22
Rot. Bonds7

About 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate

2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate (PubChem CID 22628637) has the molecular formula C16H20Br2O3 and a molecular weight of 420.14 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate
PubChem CID22628637
Molecular FormulaC16H20Br2O3
Molecular Weight420.14 g/mol
Exact Mass417.98
IUPAC Name2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1c(Br)cc(Br)cc1C(C)CC
InChIInChI=1S/C16H20Br2O3/c1-5-11(4)13-8-12(17)9-14(18)15(13)20-6-7-21-16(19)10(2)3/h8-9,11H,2,5-7H2,1,3-4H3
InChIKeyAESWWKAGCBJDKU-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.14
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3,5,6-tetraethoxy-4-[2-[2,3,5,6-tetraethoxy-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22590229
2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 139668888
2-(4,6-dichloro-2-ethenyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 88965217
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-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethyl 2-methylprop-2-enoate
CID 157416908
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 56976207
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
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
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate
CID 158774999

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate (CID 22628637) is 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1c(Br)cc(Br)cc1C(C)CC.
What is the InChIKey of 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate?
The InChIKey is AESWWKAGCBJDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O3/c1-5-11(4)13-8-12(17)9-14(18)15(13)20-6-7-21-16(19)10(2)3/h8-9,11H,2,5-7H2,1,3-4H3.
What are the key properties of 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate?
2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate has a molecular weight of 420.14 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22628637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).