4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide

C18H18Br2N2O3 — CID 135867737

IUPAC4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1
InChIInChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
InChIKeyFVJUELRQTOWYRY-ZVBGSRNCSA-N
MW470.16 g/mol
LogP4.68
Rot. Bonds3

About 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide

4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide (PubChem CID 135867737) has the molecular formula C18H18Br2N2O3 and a molecular weight of 470.16 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide
PubChem CID135867737
Molecular FormulaC18H18Br2N2O3
Molecular Weight470.16 g/mol
Exact Mass467.97
IUPAC Name4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1
InChIInChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
InChIKeyFVJUELRQTOWYRY-ZVBGSRNCSA-N
XLogP4.68
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.16
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135579320
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
CID 135579518
3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135579623
4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135867733
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
CID 135867735
Fto-IN-13
CID 135641258
N'-(5-bromo-2-hydroxybenzylidene)-4-methylbenzohydrazide
CID 135604313
Carbohydrazide derivative, 3h
CID 135579261
Carbohydrazide derivative, 5c
CID 135867740
Carbohydrazide derivative, 5e
CID 135867742
Carbohydrazide derivative, 5f
CID 135867743
Carbohydrazide derivative, 5g
CID 135867744

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide (CID 135867737) is 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide is CC(C)(C)c1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1.
What is the InChIKey of 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is FVJUELRQTOWYRY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+.
What are the key properties of 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide?
4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 470.16 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135867737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).