[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C25H20N2O7 — CID 3677014

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H20N2O7/c1-32-13-7-10-19(33-2)18(11-13)27-20(28)12-34-25(31)17-9-8-16-21(22(17)26)24(30)15-6-4-3-5-14(15)23(16)29/h3-11H,12,26H2,1-2H3,(H,27,28)
InChIKeyIEXXOWHMJKBLSP-UHFFFAOYSA-N
MW460.44 g/mol
LogP2.86
Rot. Bonds6

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 3677014) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID3677014
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H20N2O7/c1-32-13-7-10-19(33-2)18(11-13)27-20(28)12-34-25(31)17-9-8-16-21(22(17)26)24(30)15-6-4-3-5-14(15)23(16)29/h3-11H,12,26H2,1-2H3,(H,27,28)
InChIKeyIEXXOWHMJKBLSP-UHFFFAOYSA-N
XLogP2.86
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715818
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dimethoxybenzoate
CID 2505093
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888845
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544216
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924944
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2489330
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 4145246

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 3677014) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is IEXXOWHMJKBLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-32-13-7-10-19(33-2)18(11-13)27-20(28)12-34-25(31)17-9-8-16-21(22(17)26)24(30)15-6-4-3-5-14(15)23(16)29/h3-11H,12,26H2,1-2H3,(H,27,28).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 460.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 3677014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).