N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H17IN2O5 — CID 136758877

IUPACN-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCCO3)cc(I)c1O
InChIInChI=1S/C18H17IN2O5/c1-2-24-16-8-11(7-13(19)17(16)22)10-20-21-18(23)12-3-4-14-15(9-12)26-6-5-25-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,21,23)/b20-10-
InChIKeyWGEUJEOAVQIBJO-JMIUGGIZSA-N
MW468.25 g/mol
LogP2.93
Rot. Bonds5

About N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 136758877) has the molecular formula C18H17IN2O5 and a molecular weight of 468.25 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID136758877
Molecular FormulaC18H17IN2O5
Molecular Weight468.25 g/mol
Exact Mass468.02
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCCO3)cc(I)c1O
InChIInChI=1S/C18H17IN2O5/c1-2-24-16-8-11(7-13(19)17(16)22)10-20-21-18(23)12-3-4-14-15(9-12)26-6-5-25-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,21,23)/b20-10-
InChIKeyWGEUJEOAVQIBJO-JMIUGGIZSA-N
XLogP2.93
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 52.93
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-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135420141
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614955
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
CID 137068545
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-methylbenzamide
CID 137051313
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126367545
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 136758877) is N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCCO3)cc(I)c1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WGEUJEOAVQIBJO-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17IN2O5/c1-2-24-16-8-11(7-13(19)17(16)22)10-20-21-18(23)12-3-4-14-15(9-12)26-6-5-25-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,21,23)/b20-10-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 468.25 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 136758877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).