4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol

C24H10Cl10O6 — CID 19354144

IUPAC4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(c1cc(Cl)c(O)c(Cl)c1Cl)c1cc(Cl)c(O)c(Cl)c1Cl.O=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O
InChIInChI=1S/C15H10Cl6O2.C9Cl4O4/c1-15(2,5-3-7(16)13(22)11(20)9(5)18)6-4-8(17)14(23)12(21)10(6)19;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h3-4,22-23H,1-2H3;
InChIKeyADJQPZYVEGACGB-UHFFFAOYSA-N
MW748.87 g/mol
LogP10.68
Rot. Bonds3

About 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol

4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol (PubChem CID 19354144) has the molecular formula C24H10Cl10O6 and a molecular weight of 748.87 g/mol. Its IUPAC name is 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Name4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID19354144
Molecular FormulaC24H10Cl10O6
Molecular Weight748.87 g/mol
Exact Mass743.74
IUPAC Name4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(c1cc(Cl)c(O)c(Cl)c1Cl)c1cc(Cl)c(O)c(Cl)c1Cl.O=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O
InChIInChI=1S/C15H10Cl6O2.C9Cl4O4/c1-15(2,5-3-7(16)13(22)11(20)9(5)18)6-4-8(17)14(23)12(21)10(6)19;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h3-4,22-23H,1-2H3;
InChIKeyADJQPZYVEGACGB-UHFFFAOYSA-N
XLogP10.68
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.87
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol?
The IUPAC name of 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol (CID 19354144) is 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol?
The canonical SMILES for 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol is CC(C)(c1cc(Cl)c(O)c(Cl)c1Cl)c1cc(Cl)c(O)c(Cl)c1Cl.O=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O.
What is the InChIKey of 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol?
The InChIKey is ADJQPZYVEGACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl6O2.C9Cl4O4/c1-15(2,5-3-7(16)13(22)11(20)9(5)18)6-4-8(17)14(23)12(21)10(6)19;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h3-4,22-23H,1-2H3;.
What are the key properties of 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol?
4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol has a molecular weight of 748.87 g/mol, XLogP of 10.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 19354144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).