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

C26H24Cl4N2O10 — CID 4863623

IUPAC[2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1cc(Cl)ccc1Cl)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H24Cl4N2O10/c1-11(33)39-21(23(41-13(3)35)25(37)31-19-9-15(27)5-7-17(19)29)22(40-12(2)34)24(42-14(4)36)26(38)32-20-10-16(28)6-8-18(20)30/h5-10,21-24H,1-4H3,(H,31,37)(H,32,38)
InChIKeyVMEKWDDAEGSTOX-UHFFFAOYSA-N
MW666.29 g/mol
LogP4.60
Rot. Bonds11

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

[2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 4863623) has the molecular formula C26H24Cl4N2O10 and a molecular weight of 666.29 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate
PubChem CID4863623
Molecular FormulaC26H24Cl4N2O10
Molecular Weight666.29 g/mol
Exact Mass664.02
IUPAC Name[2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1cc(Cl)ccc1Cl)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H24Cl4N2O10/c1-11(33)39-21(23(41-13(3)35)25(37)31-19-9-15(27)5-7-17(19)29)22(40-12(2)34)24(42-14(4)36)26(38)32-20-10-16(28)6-8-18(20)30/h5-10,21-24H,1-4H3,(H,31,37)(H,32,38)
InChIKeyVMEKWDDAEGSTOX-UHFFFAOYSA-N
XLogP4.60
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.29
LogP ≤ 54.60
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(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate (CID 4863623) is [2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate is CC(=O)OC(C(=O)Nc1cc(Cl)ccc1Cl)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is VMEKWDDAEGSTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl4N2O10/c1-11(33)39-21(23(41-13(3)35)25(37)31-19-9-15(27)5-7-17(19)29)22(40-12(2)34)24(42-14(4)36)26(38)32-20-10-16(28)6-8-18(20)30/h5-10,21-24H,1-4H3,(H,31,37)(H,32,38).
What are the key properties of [2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-bis(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 666.29 g/mol, XLogP of 4.60, 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(2,5-dichloroanilino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 4863623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).