[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate

C20H16FNO5 — CID 7228552

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H16FNO5/c1-11(19(25)22-16-9-5-4-8-15(16)21)27-20(26)14-10-17(23)12-6-2-3-7-13(12)18(14)24/h2-11,23-24H,1H3,(H,22,25)/t11-/m0/s1
InChIKeyHNCPBPJWVAKYHS-NSHDSACASA-N
MW369.35 g/mol
LogP3.57
Rot. Bonds4

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228552) has the molecular formula C20H16FNO5 and a molecular weight of 369.35 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228552
Molecular FormulaC20H16FNO5
Molecular Weight369.35 g/mol
Exact Mass369.10
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H16FNO5/c1-11(19(25)22-16-9-5-4-8-15(16)21)27-20(26)14-10-17(23)12-6-2-3-7-13(12)18(14)24/h2-11,23-24H,1H3,(H,22,25)/t11-/m0/s1
InChIKeyHNCPBPJWVAKYHS-NSHDSACASA-N
XLogP3.57
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228606
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228551
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553067
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864190
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228552) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate is C[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is HNCPBPJWVAKYHS-NSHDSACASA-N. The full InChI is InChI=1S/C20H16FNO5/c1-11(19(25)22-16-9-5-4-8-15(16)21)27-20(26)14-10-17(23)12-6-2-3-7-13(12)18(14)24/h2-11,23-24H,1H3,(H,22,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 369.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).