(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate

C23H16N2O5 — CID 7754519

IUPAC(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16N2O5/c24-20-17(23(29)30-12-18(26)25-13-6-2-1-3-7-13)11-10-16-19(20)22(28)15-9-5-4-8-14(15)21(16)27/h1-11H,12,24H2,(H,25,26)
InChIKeyKVKYIWLYPWSKBP-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.84
Rot. Bonds4

About (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate

(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 7754519) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID7754519
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16N2O5/c24-20-17(23(29)30-12-18(26)25-13-6-2-1-3-7-13)11-10-16-19(20)22(28)15-9-5-4-8-14(15)21(16)27/h1-11H,12,24H2,(H,25,26)
InChIKeyKVKYIWLYPWSKBP-UHFFFAOYSA-N
XLogP2.84
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789929
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 3677014
[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
(2-anilino-2-oxoethyl) 2-amino-3-chlorobenzoate
CID 17414413
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 16539428
[1-(3-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55319065
2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46544063

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 7754519) is (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate is Nc1c(C(=O)OCC(=O)Nc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is KVKYIWLYPWSKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c24-20-17(23(29)30-12-18(26)25-13-6-2-1-3-7-13)11-10-16-19(20)22(28)15-9-5-4-8-14(15)21(16)27/h1-11H,12,24H2,(H,25,26).
What are the key properties of (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate?
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 7754519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).