[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

C22H18FN3O4 — CID 135677852

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H18FN3O4/c1-14(21(28)24-16-8-6-15(23)7-9-16)30-22(29)19-4-2-3-5-20(19)26-25-17-10-12-18(27)13-11-17/h2-14,27H,1H3,(H,24,28)/b26-25+/t14-/m0/s1
InChIKeyOHNVHZUDYISPBS-RJDXDPGKSA-N
MW407.40 g/mol
LogP5.13
Rot. Bonds6

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 135677852) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
PubChem CID135677852
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H18FN3O4/c1-14(21(28)24-16-8-6-15(23)7-9-16)30-22(29)19-4-2-3-5-20(19)26-25-17-10-12-18(27)13-11-17/h2-14,27H,1H3,(H,24,28)/b26-25+/t14-/m0/s1
InChIKeyOHNVHZUDYISPBS-RJDXDPGKSA-N
XLogP5.13
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135677833
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 136882141
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 136882140
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7486717
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (CID 135677852) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is C[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is OHNVHZUDYISPBS-RJDXDPGKSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-14(21(28)24-16-8-6-15(23)7-9-16)30-22(29)19-4-2-3-5-20(19)26-25-17-10-12-18(27)13-11-17/h2-14,27H,1H3,(H,24,28)/b26-25+/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 407.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 135677852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).