2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate

C22H22Br4O5 — CID 23049478

IUPAC2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCO)c(Br)c2)cc1Br
InChIInChI=1S/C22H22Br4O5/c1-4-19(28)29-7-8-31-21-17(25)11-14(12-18(21)26)22(2,3)13-9-15(23)20(16(24)10-13)30-6-5-27/h4,9-12,27H,1,5-8H2,2-3H3
InChIKeyBGVZQPHUMBWGNF-UHFFFAOYSA-N
MW686.03 g/mol
LogP6.54
Rot. Bonds10

About 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate

2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 23049478) has the molecular formula C22H22Br4O5 and a molecular weight of 686.03 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
PubChem CID23049478
Molecular FormulaC22H22Br4O5
Molecular Weight686.03 g/mol
Exact Mass681.82
IUPAC Name2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCO)c(Br)c2)cc1Br
InChIInChI=1S/C22H22Br4O5/c1-4-19(28)29-7-8-31-21-17(25)11-14(12-18(21)26)22(2,3)13-9-15(23)20(16(24)10-13)30-6-5-27/h4,9-12,27H,1,5-8H2,2-3H3
InChIKeyBGVZQPHUMBWGNF-UHFFFAOYSA-N
XLogP6.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.03
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-Bis(3,5-dibromo-4-(2-hydroxyethoxy)phenyl)propane
CID 20113
1,1'-Isopropylidenebis(4-(allyloxy)-3,5-dibromobenzene)
CID 61972
Tetrabromobisphenol A bis(2,3-dibromopropyl ether)
CID 62753
tetrabromobisphenol A diglycidyl ether
CID 62250
tetrabromobisphenol A dimethyl ether
CID 37841
1,1'-(Isopropylidene)bis(3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene)
CID 22345068
2-Propenoic acid, (1-methylethylidene)bis((2,6-dibromo-4,1-phenylene)oxy-2,1-ethanediyl) ester
CID 105380
3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093
2-Propenoic acid, 2-(4-(1-(4-(2-hydroxyethoxy)phenyl)-1-methylethyl)phenoxy)ethyl ester
CID 3018311
(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one
CID 155545660

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate (CID 23049478) is 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCO)c(Br)c2)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The InChIKey is BGVZQPHUMBWGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br4O5/c1-4-19(28)29-7-8-31-21-17(25)11-14(12-18(21)26)22(2,3)13-9-15(23)20(16(24)10-13)30-6-5-27/h4,9-12,27H,1,5-8H2,2-3H3.
What are the key properties of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 686.03 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 23049478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).