[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C24H16N2O6 — CID 4148132

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H16N2O6/c25-23(30)13-8-10-14(11-9-13)26-19(27)12-32-24(31)18-7-3-6-17-20(18)22(29)16-5-2-1-4-15(16)21(17)28/h1-11H,12H2,(H2,25,30)(H,26,27)
InChIKeyLGCNKGGTUDIQRP-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.36
Rot. Bonds5

About [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 4148132) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID4148132
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H16N2O6/c25-23(30)13-8-10-14(11-9-13)26-19(27)12-32-24(31)18-7-3-6-17-20(18)22(29)16-5-2-1-4-15(16)21(17)28/h1-11H,12H2,(H2,25,30)(H,26,27)
InChIKeyLGCNKGGTUDIQRP-UHFFFAOYSA-N
XLogP2.36
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 16618617
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605601
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 4791061

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 4148132) is [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is LGCNKGGTUDIQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c25-23(30)13-8-10-14(11-9-13)26-19(27)12-32-24(31)18-7-3-6-17-20(18)22(29)16-5-2-1-4-15(16)21(17)28/h1-11H,12H2,(H2,25,30)(H,26,27).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 428.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 4148132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).