[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate

C23H16N2O5 — CID 4009020

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C23H16N2O5/c24-14-6-3-5-13(11-14)23(29)30-12-19(26)25-18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12,24H2,(H,25,26)
InChIKeyUITLVASIJMLCKR-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.84
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate (PubChem CID 4009020) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate
PubChem CID4009020
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C23H16N2O5/c24-14-6-3-5-13(11-14)23(29)30-12-19(26)25-18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12,24H2,(H,25,26)
InChIKeyUITLVASIJMLCKR-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
CID 24883486
Phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate
CID 11632008
2-Benzyloxy-N-(9,10-dioxo-9,10-dihydro-phenanthren-2-yl)-acetamide
CID 10499446
methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate
CID 11421242
N-(2,5-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005347
N-(2,4-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005443
2-(3,4-Dimethylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 1918024
Reactive Blue 246
CID 23168640
2-(4-Methylphenyl)-2-oxoethyl 3-(acetylamino)-4-methylbenzoate
CID 887497
2-(1-Naphthyl)-2-oxoethyl 2-(acetylamino)benzoate
CID 893218
2-Oxo-2-phenylethyl 4-methyl-3-(propionylamino)benzoate
CID 902715
2-(2-Naphthyl)-2-oxoethyl 2-(acetylamino)benzoate
CID 902723

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate (CID 4009020) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate is Nc1cccc(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate?
The InChIKey is UITLVASIJMLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c24-14-6-3-5-13(11-14)23(29)30-12-19(26)25-18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12,24H2,(H,25,26).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate 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-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-aminobenzoate is sourced from PubChem (CID 4009020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).