2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C22H26F2N4O6 — CID 59229103

IUPAC2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)c(F)c(F)c(NCCNCCO)c21
InChIInChI=1S/C22H26F2N4O6/c23-17-18(24)20(28-6-4-26-8-10-30)16-15(19(17)27-5-3-25-7-9-29)21(33)13-11(31)1-2-12(32)14(13)22(16)34/h1-2,25-32H,3-10H2
InChIKeyDKEFKKHQHZSDOZ-UHFFFAOYSA-N
MW480.47 g/mol
LogP0.14
Rot. Bonds12

About 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 59229103) has the molecular formula C22H26F2N4O6 and a molecular weight of 480.47 g/mol. Its IUPAC name is 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID59229103
Molecular FormulaC22H26F2N4O6
Molecular Weight480.47 g/mol
Exact Mass480.18
IUPAC Name2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)c(F)c(F)c(NCCNCCO)c21
InChIInChI=1S/C22H26F2N4O6/c23-17-18(24)20(28-6-4-26-8-10-30)16-15(19(17)27-5-3-25-7-9-29)21(33)13-11(31)1-2-12(32)14(13)22(16)34/h1-2,25-32H,3-10H2
InChIKeyDKEFKKHQHZSDOZ-UHFFFAOYSA-N
XLogP0.14
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 50.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 59229103) is 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)c(F)c(F)c(NCCNCCO)c21.
What is the InChIKey of 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is DKEFKKHQHZSDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O6/c23-17-18(24)20(28-6-4-26-8-10-30)16-15(19(17)27-5-3-25-7-9-29)21(33)13-11(31)1-2-12(32)14(13)22(16)34/h1-2,25-32H,3-10H2.
What are the key properties of 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 480.47 g/mol, XLogP of 0.14, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 59229103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).