2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride

C21H8Cl4F2O6 — CID 19354139

IUPAC2-fluoro-4-(3-fluoro-4-hydroxyphenyl)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(-c2ccc(O)c(F)c2)cc1F
InChIInChI=1S/C12H8F2O2.C9Cl4O4/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h1-6,15-16H;
InChIKeyWDTRYNLTCUTKKA-UHFFFAOYSA-N
MW536.10 g/mol
LogP6.38
Rot. Bonds2

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

2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (PubChem CID 19354139) has the molecular formula C21H8Cl4F2O6 and a molecular weight of 536.10 g/mol. Its IUPAC name is 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.

Molecular Properties

Compound Name2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
PubChem CID19354139
Molecular FormulaC21H8Cl4F2O6
Molecular Weight536.10 g/mol
Exact Mass533.90
IUPAC Name2-fluoro-4-(3-fluoro-4-hydroxyphenyl)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(-c2ccc(O)c(F)c2)cc1F
InChIInChI=1S/C12H8F2O2.C9Cl4O4/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h1-6,15-16H;
InChIKeyWDTRYNLTCUTKKA-UHFFFAOYSA-N
XLogP6.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 56.38
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 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The IUPAC name of 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (CID 19354139) is 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.
What is the SMILES notation for 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The canonical SMILES for 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)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(-c2ccc(O)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The InChIKey is WDTRYNLTCUTKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O2.C9Cl4O4/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14/h1-6,15-16H;.
What are the key properties of 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride has a molecular weight of 536.10 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride is sourced from PubChem (CID 19354139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).