[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C26H20N2O6 — CID 55417993

IUPAC[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H20N2O6/c1-13(29)15-7-5-6-10-20(15)28-25(32)14(2)34-26(33)19-12-11-18-21(22(19)27)24(31)17-9-4-3-8-16(17)23(18)30/h3-12,14H,27H2,1-2H3,(H,28,32)
InChIKeyUZFFOQILMDMGAZ-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.43
Rot. Bonds5

About [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55417993) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID55417993
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H20N2O6/c1-13(29)15-7-5-6-10-20(15)28-25(32)14(2)34-26(33)19-12-11-18-21(22(19)27)24(31)17-9-4-3-8-16(17)23(18)30/h3-12,14H,27H2,1-2H3,(H,28,32)
InChIKeyUZFFOQILMDMGAZ-UHFFFAOYSA-N
XLogP3.43
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46619841
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 16539428
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46629917
[1-(3-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55319065
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754506
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789927
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735820
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42972946
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46675301
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41323939

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 55417993) is [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is UZFFOQILMDMGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-13(29)15-7-5-6-10-20(15)28-25(32)14(2)34-26(33)19-12-11-18-21(22(19)27)24(31)17-9-4-3-8-16(17)23(18)30/h3-12,14H,27H2,1-2H3,(H,28,32).
What are the key properties of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55417993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).