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

C24H10Cl10O6 — CID 19354141

IUPAC4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O.Oc1ccc(C(c2ccc(O)cc2)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H10Cl6O2.C9Cl4O4/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h1-8,22-23H;
InChIKeyNCCWLCMZURIWRM-UHFFFAOYSA-N
MW748.87 g/mol
LogP9.46
Rot. Bonds3

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

4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (PubChem CID 19354141) has the molecular formula C24H10Cl10O6 and a molecular weight of 748.87 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
PubChem CID19354141
Molecular FormulaC24H10Cl10O6
Molecular Weight748.87 g/mol
Exact Mass743.74
IUPAC Name4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O.Oc1ccc(C(c2ccc(O)cc2)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H10Cl6O2.C9Cl4O4/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h1-8,22-23H;
InChIKeyNCCWLCMZURIWRM-UHFFFAOYSA-N
XLogP9.46
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 ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The IUPAC name of 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (CID 19354141) is 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The canonical SMILES for 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride is O=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O.Oc1ccc(C(c2ccc(O)cc2)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The InChIKey is NCCWLCMZURIWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl6O2.C9Cl4O4/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h1-8,22-23H;.
What are the key properties of 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride has a molecular weight of 748.87 g/mol, XLogP of 9.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride is sourced from PubChem (CID 19354141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).