2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione

C24H20FNO5 — CID 102204382

IUPAC2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(O)c(C(c3cccc(F)c3)N(C)C)c(O)c1C2=O
InChIInChI=1S/C24H20FNO5/c1-11-7-14-18(16(27)8-11)23(30)19-15(22(14)29)10-17(28)20(24(19)31)21(26(2)3)12-5-4-6-13(25)9-12/h4-10,21,27-28,31H,1-3H3
InChIKeyTZGHBCTUWRGPPZ-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.68
Rot. Bonds3

About 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione

2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione (PubChem CID 102204382) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
PubChem CID102204382
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(O)c(C(c3cccc(F)c3)N(C)C)c(O)c1C2=O
InChIInChI=1S/C24H20FNO5/c1-11-7-14-18(16(27)8-11)23(30)19-15(22(14)29)10-17(28)20(24(19)31)21(26(2)3)12-5-4-6-13(25)9-12/h4-10,21,27-28,31H,1-3H3
InChIKeyTZGHBCTUWRGPPZ-UHFFFAOYSA-N
XLogP3.68
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
The IUPAC name of 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione (CID 102204382) is 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione.
What is the SMILES notation for 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
The canonical SMILES for 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(C(c3cccc(F)c3)N(C)C)c(O)c1C2=O.
What is the InChIKey of 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
The InChIKey is TZGHBCTUWRGPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-11-7-14-18(16(27)8-11)23(30)19-15(22(14)29)10-17(28)20(24(19)31)21(26(2)3)12-5-4-6-13(25)9-12/h4-10,21,27-28,31H,1-3H3.
What are the key properties of 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione has a molecular weight of 421.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-(3-fluorophenyl)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione is sourced from PubChem (CID 102204382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).