1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate

C18H12Br6O4 — CID 23070524

IUPAC1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(COc1c(Br)cc(Br)cc1Br)COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C18H12Br6O4/c1-2-16(25)28-11(7-26-17-12(21)3-9(19)4-13(17)22)8-27-18-14(23)5-10(20)6-15(18)24/h2-6,11H,1,7-8H2
InChIKeyBWCGUOCSDMXYRG-UHFFFAOYSA-N
MW771.71 g/mol
LogP7.82
Rot. Bonds8

About 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate

1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate (PubChem CID 23070524) has the molecular formula C18H12Br6O4 and a molecular weight of 771.71 g/mol. Its IUPAC name is 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate
PubChem CID23070524
Molecular FormulaC18H12Br6O4
Molecular Weight771.71 g/mol
Exact Mass765.58
IUPAC Name1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(COc1c(Br)cc(Br)cc1Br)COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C18H12Br6O4/c1-2-16(25)28-11(7-26-17-12(21)3-9(19)4-13(17)22)8-27-18-14(23)5-10(20)6-15(18)24/h2-6,11H,1,7-8H2
InChIKeyBWCGUOCSDMXYRG-UHFFFAOYSA-N
XLogP7.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.71
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2,6-dibromo-4-[3,5-dibromo-4-[3-(2-methylsulfanylethoxy)-2-prop-2-enoyloxypropoxy]phenyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl] prop-2-enoate
CID 23389576
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
prop-2-enyl 2-(2,4,6-tribromophenoxy)acetate
CID 139610668
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane
CID 159063312
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate
CID 22760240
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259
methyl prop-2-enoate;2,4,6-tribromophenol
CID 67859466
[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate
CID 23389888

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate (CID 23070524) is 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate is C=CC(=O)OC(COc1c(Br)cc(Br)cc1Br)COc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate?
The InChIKey is BWCGUOCSDMXYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br6O4/c1-2-16(25)28-11(7-26-17-12(21)3-9(19)4-13(17)22)8-27-18-14(23)5-10(20)6-15(18)24/h2-6,11H,1,7-8H2.
What are the key properties of 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate?
1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate has a molecular weight of 771.71 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate is sourced from PubChem (CID 23070524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).