2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid

C27H25F3N2O5 — CID 71457243

IUPAC2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N2O3.C2HF3O2/c26-11-3-4-12-27-16-17-7-9-20(10-8-17)30-24-15-23(28)21-13-18-5-1-2-6-19(18)14-22(21)25(24)29;3-2(4,5)1(6)7/h1-2,5-10,13-15,27H,3-4,11-12,16,26H2;(H,6,7)
InChIKeyRRKAFODIXVPONT-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.64
Rot. Bonds8

About 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid

2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71457243) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
PubChem CID71457243
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N2O3.C2HF3O2/c26-11-3-4-12-27-16-17-7-9-20(10-8-17)30-24-15-23(28)21-13-18-5-1-2-6-19(18)14-22(21)25(24)29;3-2(4,5)1(6)7/h1-2,5-10,13-15,27H,3-4,11-12,16,26H2;(H,6,7)
InChIKeyRRKAFODIXVPONT-UHFFFAOYSA-N
XLogP4.64
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid (CID 71457243) is 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid is NCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RRKAFODIXVPONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3.C2HF3O2/c26-11-3-4-12-27-16-17-7-9-20(10-8-17)30-24-15-23(28)21-13-18-5-1-2-6-19(18)14-22(21)25(24)29;3-2(4,5)1(6)7/h1-2,5-10,13-15,27H,3-4,11-12,16,26H2;(H,6,7).
What are the key properties of 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 514.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminobutylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71457243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).