[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H17FN2O6 — CID 7553428

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O6/c22-12-5-7-13(8-6-12)24-18(26)10-23-19(27)11-30-21(29)16-9-17(25)14-3-1-2-4-15(14)20(16)28/h1-9,25,28H,10-11H2,(H,23,27)(H,24,26)
InChIKeyUPSGUJOZAZEEDZ-UHFFFAOYSA-N
MW412.37 g/mol
LogP2.30
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7553428) has the molecular formula C21H17FN2O6 and a molecular weight of 412.37 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7553428
Molecular FormulaC21H17FN2O6
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O6/c22-12-5-7-13(8-6-12)24-18(26)10-23-19(27)11-30-21(29)16-9-17(25)14-3-1-2-4-15(14)20(16)28/h1-9,25,28H,10-11H2,(H,23,27)(H,24,26)
InChIKeyUPSGUJOZAZEEDZ-UHFFFAOYSA-N
XLogP2.30
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2097348
1-(4-Morpholinophenylamino)-1-oxopropan-2-yl 1-hydroxy-2-naphthoate
CID 24344410
[2-(2-Methoxyanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630438
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4087712
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2096027
[2-(Benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2343064
[2-(N-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2362342
(2-Anilino-2-oxoethyl) 1-hydroxynaphthalene-2-carboxylate
CID 2558998
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 24979941
[2-(Benzhydrylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2350993
2-{3-Fluoro-2-[(4-{[2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-methyl}-phenylamino)-methyl]-phenoxy}-5-methoxy-benzoic acid
CID 44341630
(4,5-Dihydroxy-9,10-dioxoanthracen-2-yl)methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]acetate
CID 168287603

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7553428) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc(O)c2ccccc2c1O)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is UPSGUJOZAZEEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O6/c22-12-5-7-13(8-6-12)24-18(26)10-23-19(27)11-30-21(29)16-9-17(25)14-3-1-2-4-15(14)20(16)28/h1-9,25,28H,10-11H2,(H,23,27)(H,24,26).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7553428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).