N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C17H14Br2N2O4 — CID 137168023

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H14Br2N2O4/c18-12-5-11(6-13(19)17(12)23)9-20-21-16(22)8-10-1-2-14-15(7-10)25-4-3-24-14/h1-2,5-7,9,23H,3-4,8H2,(H,21,22)/b20-9+
InChIKeyQWXOMIJYEDELNZ-AWQFTUOYSA-N
MW470.12 g/mol
LogP3.38
Rot. Bonds4

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 137168023) has the molecular formula C17H14Br2N2O4 and a molecular weight of 470.12 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID137168023
Molecular FormulaC17H14Br2N2O4
Molecular Weight470.12 g/mol
Exact Mass467.93
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H14Br2N2O4/c18-12-5-11(6-13(19)17(12)23)9-20-21-16(22)8-10-1-2-14-15(7-10)25-4-3-24-14/h1-2,5-7,9,23H,3-4,8H2,(H,21,22)/b20-9+
InChIKeyQWXOMIJYEDELNZ-AWQFTUOYSA-N
XLogP3.38
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.12
LogP ≤ 53.38
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'}

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Related Compounds

N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126365212
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371261
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137168007
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137168024
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 137180706
2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 1280165
2-(1,3-benzodioxol-5-yl)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135627870
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 137168040
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 137180746

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 137168023) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is QWXOMIJYEDELNZ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O4/c18-12-5-11(6-13(19)17(12)23)9-20-21-16(22)8-10-1-2-14-15(7-10)25-4-3-24-14/h1-2,5-7,9,23H,3-4,8H2,(H,21,22)/b20-9+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 470.12 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 137168023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).