(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16N2O4 — CID 136757951

IUPAC(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)c(O)c1
InChIInChI=1S/C17H16N2O4/c1-11-6-7-12(13(20)8-11)9-18-19-17(21)16-10-22-14-4-2-3-5-15(14)23-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9-/t16-/m0/s1
InChIKeyWDXIOJFBRJCCQO-RSFAQHHSSA-N
MW312.33 g/mol
LogP1.99
Rot. Bonds3

About (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 136757951) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID136757951
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)c(O)c1
InChIInChI=1S/C17H16N2O4/c1-11-6-7-12(13(20)8-11)9-18-19-17(21)16-10-22-14-4-2-3-5-15(14)23-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9-/t16-/m0/s1
InChIKeyWDXIOJFBRJCCQO-RSFAQHHSSA-N
XLogP1.99
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
(3S)-N-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682732
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135683873
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136911335
(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1040202

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 136757951) is (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)c(O)c1.
What is the InChIKey of (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WDXIOJFBRJCCQO-RSFAQHHSSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-6-7-12(13(20)8-11)9-18-19-17(21)16-10-22-14-4-2-3-5-15(14)23-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9-/t16-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 136757951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).