[3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate

C22H24N2O6 — CID 4243050

IUPAC[3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1cccc(C)c1)C(OC(C)=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H24N2O6/c1-13-7-5-9-17(11-13)23-21(27)19(29-15(3)25)20(30-16(4)26)22(28)24-18-10-6-8-14(2)12-18/h5-12,19-20H,1-4H3,(H,23,27)(H,24,28)
InChIKeyMKQPWGYVJKRAKL-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.74
Rot. Bonds7

About [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate

[3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate (PubChem CID 4243050) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate
PubChem CID4243050
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1cccc(C)c1)C(OC(C)=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H24N2O6/c1-13-7-5-9-17(11-13)23-21(27)19(29-15(3)25)20(30-16(4)26)22(28)24-18-10-6-8-14(2)12-18/h5-12,19-20H,1-4H3,(H,23,27)(H,24,28)
InChIKeyMKQPWGYVJKRAKL-UHFFFAOYSA-N
XLogP2.74
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate?
The IUPAC name of [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate (CID 4243050) is [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate.
What is the SMILES notation for [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate?
The canonical SMILES for [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate is CC(=O)OC(C(=O)Nc1cccc(C)c1)C(OC(C)=O)C(=O)Nc1cccc(C)c1.
What is the InChIKey of [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate?
The InChIKey is MKQPWGYVJKRAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13-7-5-9-17(11-13)23-21(27)19(29-15(3)25)20(30-16(4)26)22(28)24-18-10-6-8-14(2)12-18/h5-12,19-20H,1-4H3,(H,23,27)(H,24,28).
What are the key properties of [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate?
[3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate has a molecular weight of 412.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1,4-bis(3-methylanilino)-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 4243050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).