[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

C26H16N2O5 — CID 4226974

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H16N2O5/c29-23(14-33-26(32)22-12-9-15-5-1-4-8-21(15)28-22)27-16-10-11-19-20(13-16)25(31)18-7-3-2-6-17(18)24(19)30/h1-13H,14H2,(H,27,29)
InChIKeyGFUATUMIRDUGTL-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.81
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 4226974) has the molecular formula C26H16N2O5 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID4226974
Molecular FormulaC26H16N2O5
Molecular Weight436.42 g/mol
Exact Mass436.11
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H16N2O5/c29-23(14-33-26(32)22-12-9-15-5-1-4-8-21(15)28-22)27-16-10-11-19-20(13-16)25(31)18-7-3-2-6-17(18)24(19)30/h1-13H,14H2,(H,27,29)
InChIKeyGFUATUMIRDUGTL-UHFFFAOYSA-N
XLogP3.81
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2466704
[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 2388111
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734631
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] quinoline-2-carboxylate
CID 3355066
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7812667
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 27560755
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 23881687
[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 4010843

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (CID 4226974) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is GFUATUMIRDUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O5/c29-23(14-33-26(32)22-12-9-15-5-1-4-8-21(15)28-22)27-16-10-11-19-20(13-16)25(31)18-7-3-2-6-17(18)24(19)30/h1-13H,14H2,(H,27,29).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 4226974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).