[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

C30H34Br4O8S2 — CID 23389576

IUPAC[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
SMILESC=CC(=O)OC(COCCSC)COc1c(Br)cc(-c2cc(Br)c(OCC(COCCSC)OC(=O)C=C)c(Br)c2)cc1Br
InChIInChI=1S/C30H34Br4O8S2/c1-5-27(35)41-21(15-37-7-9-43-3)17-39-29-23(31)11-19(12-24(29)32)20-13-25(33)30(26(34)14-20)40-18-22(42-28(36)6-2)16-38-8-10-44-4/h5-6,11-14,21-22H,1-2,7-10,15-18H2,3-4H3
InChIKeySXZLIQJDYHXBNL-UHFFFAOYSA-N
MW906.34 g/mol
LogP8.12
Rot. Bonds21

About [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

[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 (PubChem CID 23389576) has the molecular formula C30H34Br4O8S2 and a molecular weight of 906.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23389576
Molecular FormulaC30H34Br4O8S2
Molecular Weight906.34 g/mol
Exact Mass901.84
IUPAC Name[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
SMILESC=CC(=O)OC(COCCSC)COc1c(Br)cc(-c2cc(Br)c(OCC(COCCSC)OC(=O)C=C)c(Br)c2)cc1Br
InChIInChI=1S/C30H34Br4O8S2/c1-5-27(35)41-21(15-37-7-9-43-3)17-39-29-23(31)11-19(12-24(29)32)20-13-25(33)30(26(34)14-20)40-18-22(42-28(36)6-2)16-38-8-10-44-4/h5-6,11-14,21-22H,1-2,7-10,15-18H2,3-4H3
InChIKeySXZLIQJDYHXBNL-UHFFFAOYSA-N
XLogP8.12
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.34
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate
CID 23070524
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389955
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914316
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[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
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
[1-(4-formylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 145121720
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
2-(4-ethyl-2-prop-2-enoyloxyoctoxy)ethyl prop-2-enoate
CID 163216514
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate
CID 145312743

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OC(COCCSC)COc1c(Br)cc(-c2cc(Br)c(OCC(COCCSC)OC(=O)C=C)c(Br)c2)cc1Br.
What is the InChIKey of [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?
The InChIKey is SXZLIQJDYHXBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br4O8S2/c1-5-27(35)41-21(15-37-7-9-43-3)17-39-29-23(31)11-19(12-24(29)32)20-13-25(33)30(26(34)14-20)40-18-22(42-28(36)6-2)16-38-8-10-44-4/h5-6,11-14,21-22H,1-2,7-10,15-18H2,3-4H3.
What are the key properties of [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?
[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 has a molecular weight of 906.34 g/mol, XLogP of 8.12, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23389576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).