2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol

C18H16Br4O2 — CID 102198079

IUPAC2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol
SMILESC=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C18H16Br4O2/c1-4-5-24-17-14(21)8-11(9-15(17)22)18(2,3)10-6-12(19)16(23)13(20)7-10/h4,6-9,23H,1,5H2,2-3H3
InChIKeyHFVNWWDHRKGHJP-UHFFFAOYSA-N
MW583.94 g/mol
LogP7.33
Rot. Bonds5

About 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol

2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol (PubChem CID 102198079) has the molecular formula C18H16Br4O2 and a molecular weight of 583.94 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol
PubChem CID102198079
Molecular FormulaC18H16Br4O2
Molecular Weight583.94 g/mol
Exact Mass579.79
IUPAC Name2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol
SMILESC=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C18H16Br4O2/c1-4-5-24-17-14(21)8-11(9-15(17)22)18(2,3)10-6-12(19)16(23)13(20)7-10/h4,6-9,23H,1,5H2,2-3H3
InChIKeyHFVNWWDHRKGHJP-UHFFFAOYSA-N
XLogP7.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.94
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrabromobisphenol A
CID 6618
Tribromobisphenol A
CID 80801
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

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol?
The IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol (CID 102198079) is 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol?
The canonical SMILES for 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol is C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(O)c(Br)c2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol?
The InChIKey is HFVNWWDHRKGHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br4O2/c1-4-5-24-17-14(21)8-11(9-15(17)22)18(2,3)10-6-12(19)16(23)13(20)7-10/h4,6-9,23H,1,5H2,2-3H3.
What are the key properties of 2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol?
2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenol has a molecular weight of 583.94 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 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-prop-2-enoxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 102198079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).