2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione

C21H11Cl2F2NO5 — CID 18970709

IUPAC2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione
SMILESCOc1c(F)c2c(c(F)c1Nc1c(Cl)cccc1Cl)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C21H11Cl2F2NO5/c1-31-21-16(25)14-13(15(24)18(21)26-17-7(22)3-2-4-8(17)23)19(29)11-9(27)5-6-10(28)12(11)20(14)30/h2-6,26-28H,1H3
InChIKeyZLAQWIYYCHYPQW-UHFFFAOYSA-N
MW466.22 g/mol
LogP5.21
Rot. Bonds3

About 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione

2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione (PubChem CID 18970709) has the molecular formula C21H11Cl2F2NO5 and a molecular weight of 466.22 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione
PubChem CID18970709
Molecular FormulaC21H11Cl2F2NO5
Molecular Weight466.22 g/mol
Exact Mass465.00
IUPAC Name2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione
SMILESCOc1c(F)c2c(c(F)c1Nc1c(Cl)cccc1Cl)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C21H11Cl2F2NO5/c1-31-21-16(25)14-13(15(24)18(21)26-17-7(22)3-2-4-8(17)23)19(29)11-9(27)5-6-10(28)12(11)20(14)30/h2-6,26-28H,1H3
InChIKeyZLAQWIYYCHYPQW-UHFFFAOYSA-N
XLogP5.21
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.22
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione?
The IUPAC name of 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione (CID 18970709) is 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione.
What is the SMILES notation for 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione?
The canonical SMILES for 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione is COc1c(F)c2c(c(F)c1Nc1c(Cl)cccc1Cl)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione?
The InChIKey is ZLAQWIYYCHYPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F2NO5/c1-31-21-16(25)14-13(15(24)18(21)26-17-7(22)3-2-4-8(17)23)19(29)11-9(27)5-6-10(28)12(11)20(14)30/h2-6,26-28H,1H3.
What are the key properties of 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione?
2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione has a molecular weight of 466.22 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-1,4-difluoro-5,8-dihydroxy-3-methoxyanthracene-9,10-dione is sourced from PubChem (CID 18970709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).