3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide

C17H12Br2I2N2O2 — CID 99676195

IUPAC3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide
SMILESC=CCc1c(I)cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)cc1I
InChIInChI=1S/C17H12Br2I2N2O2/c1-2-3-11-14(20)4-9(5-15(11)21)8-22-23-17(25)12-6-10(18)7-13(19)16(12)24/h2,4-8,24H,1,3H2,(H,23,25)/b22-8-
InChIKeyIYFLTPCCLWPYLN-UYOCIXKTSA-N
MW689.91 g/mol
LogP5.62
Rot. Bonds5

About 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide

3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide (PubChem CID 99676195) has the molecular formula C17H12Br2I2N2O2 and a molecular weight of 689.91 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide
PubChem CID99676195
Molecular FormulaC17H12Br2I2N2O2
Molecular Weight689.91 g/mol
Exact Mass687.74
IUPAC Name3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide
SMILESC=CCc1c(I)cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)cc1I
InChIInChI=1S/C17H12Br2I2N2O2/c1-2-3-11-14(20)4-9(5-15(11)21)8-22-23-17(25)12-6-10(18)7-13(19)16(12)24/h2,4-8,24H,1,3H2,(H,23,25)/b22-8-
InChIKeyIYFLTPCCLWPYLN-UYOCIXKTSA-N
XLogP5.62
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.91
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-[(E)-(4-bromophenyl)methylideneamino]-2-hydroxybenzamide
CID 5331660
3,5-dibromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 2180490
3,5-dibromo-2-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 5331706
3,5-dibromo-2-hydroxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 5331629
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 2247557
2-bromo-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-iodobenzamide
CID 137035120
N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5234425
3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide
CID 124534033
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135
5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 1120113
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135765556

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide (CID 99676195) is 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide is C=CCc1c(I)cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)cc1I.
What is the InChIKey of 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is IYFLTPCCLWPYLN-UYOCIXKTSA-N. The full InChI is InChI=1S/C17H12Br2I2N2O2/c1-2-3-11-14(20)4-9(5-15(11)21)8-22-23-17(25)12-6-10(18)7-13(19)16(12)24/h2,4-8,24H,1,3H2,(H,23,25)/b22-8-.
What are the key properties of 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide?
3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 689.91 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-(3,5-diiodo-4-prop-2-enylphenyl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 99676195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).