4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione

C24H21FN2O5 — CID 22561480

IUPAC4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(-c3ccc(OCCCCF)cc3)cc(N)c1C2=O
InChIInChI=1S/C24H21FN2O5/c25-9-1-2-10-32-13-5-3-12(4-6-13)14-11-16(27)19-21(22(14)29)24(31)18-15(26)7-8-17(28)20(18)23(19)30/h3-8,11,28-29H,1-2,9-10,26-27H2
InChIKeyOEWWESWGEWGBQW-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.83
Rot. Bonds6

About 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione

4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione (PubChem CID 22561480) has the molecular formula C24H21FN2O5 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione
PubChem CID22561480
Molecular FormulaC24H21FN2O5
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC Name4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(-c3ccc(OCCCCF)cc3)cc(N)c1C2=O
InChIInChI=1S/C24H21FN2O5/c25-9-1-2-10-32-13-5-3-12(4-6-13)14-11-16(27)19-21(22(14)29)24(31)18-15(26)7-8-17(28)20(18)23(19)30/h3-8,11,28-29H,1-2,9-10,26-27H2
InChIKeyOEWWESWGEWGBQW-UHFFFAOYSA-N
XLogP3.83
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione?
The IUPAC name of 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione (CID 22561480) is 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione is Nc1ccc(O)c2c1C(=O)c1c(O)c(-c3ccc(OCCCCF)cc3)cc(N)c1C2=O.
What is the InChIKey of 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione?
The InChIKey is OEWWESWGEWGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5/c25-9-1-2-10-32-13-5-3-12(4-6-13)14-11-16(27)19-21(22(14)29)24(31)18-15(26)7-8-17(28)20(18)23(19)30/h3-8,11,28-29H,1-2,9-10,26-27H2.
What are the key properties of 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione?
4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione has a molecular weight of 436.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-[4-(4-fluorobutoxy)phenyl]-1,5-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 22561480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).