(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H15IN2O5 — CID 135851954

IUPAC(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc(I)c1O
InChIInChI=1S/C17H15IN2O5/c1-23-14-7-10(6-11(18)16(14)21)8-19-20-17(22)15-9-24-12-4-2-3-5-13(12)25-15/h2-8,15,21H,9H2,1H3,(H,20,22)/b19-8+/t15-/m1/s1
InChIKeyWBUPQZVZNYYPDO-ODGHKMFZSA-N
MW454.22 g/mol
LogP2.30
Rot. Bonds4

About (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135851954) has the molecular formula C17H15IN2O5 and a molecular weight of 454.22 g/mol. Its IUPAC name is (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135851954
Molecular FormulaC17H15IN2O5
Molecular Weight454.22 g/mol
Exact Mass454.00
IUPAC Name(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc(I)c1O
InChIInChI=1S/C17H15IN2O5/c1-23-14-7-10(6-11(18)16(14)21)8-19-20-17(22)15-9-24-12-4-2-3-5-13(12)25-15/h2-8,15,21H,9H2,1H3,(H,20,22)/b19-8+/t15-/m1/s1
InChIKeyWBUPQZVZNYYPDO-ODGHKMFZSA-N
XLogP2.30
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3864208
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682741
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46804055
(3R)-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2693889
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135851954) is (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc(I)c1O.
What is the InChIKey of (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WBUPQZVZNYYPDO-ODGHKMFZSA-N. The full InChI is InChI=1S/C17H15IN2O5/c1-23-14-7-10(6-11(18)16(14)21)8-19-20-17(22)15-9-24-12-4-2-3-5-13(12)25-15/h2-8,15,21H,9H2,1H3,(H,20,22)/b19-8+/t15-/m1/s1.
What are the key properties of (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 454.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135851954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).