2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane

C28H6Br18O4 — CID 146497126

IUPAC2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane
SMILESBrc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(C(OCC3CO3)c3c(Br)c(Br)c(Oc4c(Br)c(Br)c(Br)c(Br)c4Br)c(Br)c3Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C28H6Br18O4/c29-6-4(7(30)17(40)25(16(6)39)49-27-20(43)12(35)10(33)13(36)21(27)44)24(48-2-3-1-47-3)5-8(31)18(41)26(19(42)9(5)32)50-28-22(45)14(37)11(34)15(38)23(28)46/h3,24H,1-2H2
InChIKeyNLQOQDNZYJDHFQ-UHFFFAOYSA-N
MW1844.62 g/mol
LogP20.50
Rot. Bonds9

About 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane

2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane (PubChem CID 146497126) has the molecular formula C28H6Br18O4 and a molecular weight of 1844.62 g/mol. Its IUPAC name is 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane
PubChem CID146497126
Molecular FormulaC28H6Br18O4
Molecular Weight1844.62 g/mol
Exact Mass1826.56
IUPAC Name2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane
SMILESBrc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(C(OCC3CO3)c3c(Br)c(Br)c(Oc4c(Br)c(Br)c(Br)c(Br)c4Br)c(Br)c3Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C28H6Br18O4/c29-6-4(7(30)17(40)25(16(6)39)49-27-20(43)12(35)10(33)13(36)21(27)44)24(48-2-3-1-47-3)5-8(31)18(41)26(19(42)9(5)32)50-28-22(45)14(37)11(34)15(38)23(28)46/h3,24H,1-2H2
InChIKeyNLQOQDNZYJDHFQ-UHFFFAOYSA-N
XLogP20.50
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001844.62
LogP ≤ 520.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
CID 71364739
2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
2-[bis(2,6-dimethylphenyl)methoxymethyl]oxirane
CID 14810466
2-(1-bromoethoxymethyl)oxirane
CID 20568723
4-[(4-hydroxyphenyl)-(oxiran-2-ylmethoxy)methyl]phenol
CID 57092971
2-(propan-2-yloxymethyl)oxirane
CID 159998967
(2R)-2-[[(R)-(2,6-dimethylphenyl)-phenylmethoxy]methyl]oxirane
CID 125496560
2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
1-(oxiran-2-ylmethoxy)ethanamine
CID 130292873
2-(1-iodoethoxymethyl)oxirane
CID 89194519
(2R)-2-[1-(6-bromo-2,3-difluorophenyl)ethoxymethyl]oxirane
CID 58572556
(2R)-2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 58572447

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane?
The IUPAC name of 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane (CID 146497126) is 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane.
What is the SMILES notation for 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane?
The canonical SMILES for 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane is Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(C(OCC3CO3)c3c(Br)c(Br)c(Oc4c(Br)c(Br)c(Br)c(Br)c4Br)c(Br)c3Br)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane?
The InChIKey is NLQOQDNZYJDHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6Br18O4/c29-6-4(7(30)17(40)25(16(6)39)49-27-20(43)12(35)10(33)13(36)21(27)44)24(48-2-3-1-47-3)5-8(31)18(41)26(19(42)9(5)32)50-28-22(45)14(37)11(34)15(38)23(28)46/h3,24H,1-2H2.
What are the key properties of 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane?
2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane has a molecular weight of 1844.62 g/mol, XLogP of 20.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane is sourced from PubChem (CID 146497126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).