(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H18N2O4 — CID 136757616

IUPAC(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)cc1)[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C22H18N2O4/c25-17-12-10-15(11-13-17)14-23-24-22(26)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21/h1-14,20-21,25H,(H,24,26)/b23-14-/t20-,21+/m1/s1
InChIKeyQJWJOGIDEDKLIN-MZVDIALJSA-N
MW374.40 g/mol
LogP3.42
Rot. Bonds4

About (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 136757616) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID136757616
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)cc1)[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C22H18N2O4/c25-17-12-10-15(11-13-17)14-23-24-22(26)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21/h1-14,20-21,25H,(H,24,26)/b23-14-/t20-,21+/m1/s1
InChIKeyQJWJOGIDEDKLIN-MZVDIALJSA-N
XLogP3.42
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92945651
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
cis-(1S,2R)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129439856
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 136661498
N,N-dimethylformamide;N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 139068504

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 136757616) is (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\c1ccc(O)cc1)[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QJWJOGIDEDKLIN-MZVDIALJSA-N. The full InChI is InChI=1S/C22H18N2O4/c25-17-12-10-15(11-13-17)14-23-24-22(26)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21/h1-14,20-21,25H,(H,24,26)/b23-14-/t20-,21+/m1/s1.
What are the key properties of (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 136757616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).