[2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate

C26H26F2N2O10 — CID 4863613

IUPAC[2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1F)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H26F2N2O10/c1-13(31)37-21(23(39-15(3)33)25(35)29-19-11-7-5-9-17(19)27)22(38-14(2)32)24(40-16(4)34)26(36)30-20-12-8-6-10-18(20)28/h5-12,21-24H,1-4H3,(H,29,35)(H,30,36)
InChIKeyQWOGIDDHYRXPTD-UHFFFAOYSA-N
MW564.49 g/mol
LogP2.27
Rot. Bonds11

About [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate

[2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 4863613) has the molecular formula C26H26F2N2O10 and a molecular weight of 564.49 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
PubChem CID4863613
Molecular FormulaC26H26F2N2O10
Molecular Weight564.49 g/mol
Exact Mass564.16
IUPAC Name[2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1F)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H26F2N2O10/c1-13(31)37-21(23(39-15(3)33)25(35)29-19-11-7-5-9-17(19)27)22(38-14(2)32)24(40-16(4)34)26(36)30-20-12-8-6-10-18(20)28/h5-12,21-24H,1-4H3,(H,29,35)(H,30,36)
InChIKeyQWOGIDDHYRXPTD-UHFFFAOYSA-N
XLogP2.27
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate (CID 4863613) is [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate is CC(=O)OC(C(=O)Nc1ccccc1F)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1F.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is QWOGIDDHYRXPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O10/c1-13(31)37-21(23(39-15(3)33)25(35)29-19-11-7-5-9-17(19)27)22(38-14(2)32)24(40-16(4)34)26(36)30-20-12-8-6-10-18(20)28/h5-12,21-24H,1-4H3,(H,29,35)(H,30,36).
What are the key properties of [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 564.49 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-triacetyloxy-1,6-bis(2-fluoroanilino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 4863613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).