(E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid

C20H21N3O3 — CID 88828938

IUPAC(E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid
SMILESO=C(O)C(=N/Nc1ccccc1)/C(=C/N1CCOCC1)c1ccccc1
InChIInChI=1S/C20H21N3O3/c24-20(25)19(22-21-17-9-5-2-6-10-17)18(16-7-3-1-4-8-16)15-23-11-13-26-14-12-23/h1-10,15,21H,11-14H2,(H,24,25)/b18-15+,22-19+
InChIKeyNTRZXRLXIXWJGK-RLZVDVMKSA-N
MW351.41 g/mol
LogP2.91
Rot. Bonds6

About (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid

(E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid (PubChem CID 88828938) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid
PubChem CID88828938
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid
SMILESO=C(O)C(=N/Nc1ccccc1)/C(=C/N1CCOCC1)c1ccccc1
InChIInChI=1S/C20H21N3O3/c24-20(25)19(22-21-17-9-5-2-6-10-17)18(16-7-3-1-4-8-16)15-23-11-13-26-14-12-23/h1-10,15,21H,11-14H2,(H,24,25)/b18-15+,22-19+
InChIKeyNTRZXRLXIXWJGK-RLZVDVMKSA-N
XLogP2.91
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid?
The IUPAC name of (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid (CID 88828938) is (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid.
What is the SMILES notation for (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid?
The canonical SMILES for (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid is O=C(O)C(=N/Nc1ccccc1)/C(=C/N1CCOCC1)c1ccccc1.
What is the InChIKey of (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid?
The InChIKey is NTRZXRLXIXWJGK-RLZVDVMKSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(25)19(22-21-17-9-5-2-6-10-17)18(16-7-3-1-4-8-16)15-23-11-13-26-14-12-23/h1-10,15,21H,11-14H2,(H,24,25)/b18-15+,22-19+.
What are the key properties of (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid?
(E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid has a molecular weight of 351.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-morpholin-4-yl-3-phenyl-2-(phenylhydrazinylidene)but-3-enoic acid is sourced from PubChem (CID 88828938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).