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

C23H14FNO5 — CID 5069539

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H14FNO5/c24-13-8-10-14(11-9-13)25-19(26)12-30-23(29)18-7-3-6-17-20(18)22(28)16-5-2-1-4-15(16)21(17)27/h1-11H,12H2,(H,25,26)
InChIKeyLXISBKNUROBYAX-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.40
Rot. Bonds4

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

[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 5069539) has the molecular formula C23H14FNO5 and a molecular weight of 403.37 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID5069539
Molecular FormulaC23H14FNO5
Molecular Weight403.37 g/mol
Exact Mass403.09
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H14FNO5/c24-13-8-10-14(11-9-13)25-19(26)12-30-23(29)18-7-3-6-17-20(18)22(28)16-5-2-1-4-15(16)21(17)27/h1-11H,12H2,(H,25,26)
InChIKeyLXISBKNUROBYAX-UHFFFAOYSA-N
XLogP3.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 16618617
[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-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691652
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969611

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 5069539) is [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is LXISBKNUROBYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FNO5/c24-13-8-10-14(11-9-13)25-19(26)12-30-23(29)18-7-3-6-17-20(18)22(28)16-5-2-1-4-15(16)21(17)27/h1-11H,12H2,(H,25,26).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 403.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 5069539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).