[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate

C26H26N2O4 — CID 7108196

IUPAC[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N\NC(=O)[C@H](O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)21-13-11-20(12-14-21)25(31)32-22-15-9-18(10-16-22)17-27-28-24(30)23(29)19-7-5-4-6-8-19/h4-17,23,29H,1-3H3,(H,28,30)/b27-17-/t23-/m1/s1
InChIKeyXASAQGOCWSMVNR-MFSPXNBESA-N
MW430.50 g/mol
LogP4.39
Rot. Bonds6

About [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate

[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate (PubChem CID 7108196) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
PubChem CID7108196
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N\NC(=O)[C@H](O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)21-13-11-20(12-14-21)25(31)32-22-15-9-18(10-16-22)17-27-28-24(30)23(29)19-7-5-4-6-8-19/h4-17,23,29H,1-3H3,(H,28,30)/b27-17-/t23-/m1/s1
InChIKeyXASAQGOCWSMVNR-MFSPXNBESA-N
XLogP4.39
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5007447
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3765420
(2R)-2-hydroxy-N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 40516770
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 3128400
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 3967331
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
[4-[[(2-methoxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3457631
[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 56688450
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 6087706
[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646
(2S)-2-hydroxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]-2-phenylacetamide
CID 51671415

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate (CID 7108196) is [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N\NC(=O)[C@H](O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is XASAQGOCWSMVNR-MFSPXNBESA-N. The full InChI is InChI=1S/C26H26N2O4/c1-26(2,3)21-13-11-20(12-14-21)25(31)32-22-15-9-18(10-16-22)17-27-28-24(30)23(29)19-7-5-4-6-8-19/h4-17,23,29H,1-3H3,(H,28,30)/b27-17-/t23-/m1/s1.
What are the key properties of [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate?
[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 430.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 7108196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).