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

C26H19NO7 — CID 42967790

IUPAC[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H19NO7/c1-2-33-25(31)15-10-12-16(13-11-15)27-21(28)14-34-26(32)20-9-5-8-19-22(20)24(30)18-7-4-3-6-17(18)23(19)29/h3-13H,2,14H2,1H3,(H,27,28)
InChIKeyVWYIDEOGTLICBT-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.43
Rot. Bonds6

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

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 42967790) has the molecular formula C26H19NO7 and a molecular weight of 457.44 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID42967790
Molecular FormulaC26H19NO7
Molecular Weight457.44 g/mol
Exact Mass457.12
IUPAC Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H19NO7/c1-2-33-25(31)15-10-12-16(13-11-15)27-21(28)14-34-26(32)20-9-5-8-19-22(20)24(30)18-7-4-3-6-17(18)23(19)29/h3-13H,2,14H2,1H3,(H,27,28)
InChIKeyVWYIDEOGTLICBT-UHFFFAOYSA-N
XLogP3.43
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
[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-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497957
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 42967790) is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is VWYIDEOGTLICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO7/c1-2-33-25(31)15-10-12-16(13-11-15)27-21(28)14-34-26(32)20-9-5-8-19-22(20)24(30)18-7-4-3-6-17(18)23(19)29/h3-13H,2,14H2,1H3,(H,27,28).
What are the key properties of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 42967790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).