[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

C23H18N4O4 — CID 135677833

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H18N4O4/c1-15(22(29)25-18-6-4-5-16(13-18)14-24)31-23(30)20-7-2-3-8-21(20)27-26-17-9-11-19(28)12-10-17/h2-13,15,28H,1H3,(H,25,29)/b27-26+/t15-/m0/s1
InChIKeyNAGNLTDMAWDUHP-HIUCBWPRSA-N
MW414.42 g/mol
LogP4.86
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 135677833) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
PubChem CID135677833
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H18N4O4/c1-15(22(29)25-18-6-4-5-16(13-18)14-24)31-23(30)20-7-2-3-8-21(20)27-26-17-9-11-19(28)12-10-17/h2-13,15,28H,1H3,(H,25,29)/b27-26+/t15-/m0/s1
InChIKeyNAGNLTDMAWDUHP-HIUCBWPRSA-N
XLogP4.86
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135677852
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442201
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 136882140
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 136882141
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837449
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (CID 135677833) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is C[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is NAGNLTDMAWDUHP-HIUCBWPRSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-15(22(29)25-18-6-4-5-16(13-18)14-24)31-23(30)20-7-2-3-8-21(20)27-26-17-9-11-19(28)12-10-17/h2-13,15,28H,1H3,(H,25,29)/b27-26+/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 414.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 135677833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).