2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate

C26H40Br4Cl3O10P — CID 159789633

IUPAC2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate
SMILESC.CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl.CCCOCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(C)O
InChIInChI=1S/C16H18Br4O6.C9H18Cl3O4P.CH4/c1-3-4-24-5-6-25-15(22)9-10(16(23)26-7-8(2)21)12(18)14(20)13(19)11(9)17;1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12;/h8,21H,3-7H2,1-2H3;7-9H,4-6H2,1-3H3;1H4
InChIKeyNIJUUYPZQVLNHS-UHFFFAOYSA-N
MW969.54 g/mol
LogP9.52
Rot. Bonds18

About 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate

2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate (PubChem CID 159789633) has the molecular formula C26H40Br4Cl3O10P and a molecular weight of 969.54 g/mol. Its IUPAC name is 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate.

Molecular Properties

Compound Name2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate
PubChem CID159789633
Molecular FormulaC26H40Br4Cl3O10P
Molecular Weight969.54 g/mol
Exact Mass963.82
IUPAC Name2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate
SMILESC.CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl.CCCOCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(C)O
InChIInChI=1S/C16H18Br4O6.C9H18Cl3O4P.CH4/c1-3-4-24-5-6-25-15(22)9-10(16(23)26-7-8(2)21)12(18)14(20)13(19)11(9)17;1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12;/h8,21H,3-7H2,1-2H3;7-9H,4-6H2,1-3H3;1H4
InChIKeyNIJUUYPZQVLNHS-UHFFFAOYSA-N
XLogP9.52
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.54
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 99649568
1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 145207912
1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 19812168
2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 88816770
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
2-propoxyethyl 2-amino-3-methylpentanoate
CID 63684873
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392
propanoic acid;1-propoxypropan-2-ol
CID 87505048
2-butoxyethyl prop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 88684060

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate?
The IUPAC name of 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate (CID 159789633) is 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate.
What is the SMILES notation for 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate?
The canonical SMILES for 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate is C.CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl.CCCOCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(C)O.
What is the InChIKey of 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate?
The InChIKey is NIJUUYPZQVLNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br4O6.C9H18Cl3O4P.CH4/c1-3-4-24-5-6-25-15(22)9-10(16(23)26-7-8(2)21)12(18)14(20)13(19)11(9)17;1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12;/h8,21H,3-7H2,1-2H3;7-9H,4-6H2,1-3H3;1H4.
What are the key properties of 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate?
2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate has a molecular weight of 969.54 g/mol, XLogP of 9.52, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate is sourced from PubChem (CID 159789633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).