4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide

C20H21BrN2O2 — CID 44723940

IUPAC4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide
SMILESCC(/C=N/NC(=O)c1ccc(Br)cc1O)=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C20H21BrN2O2/c1-13(2)16-6-4-15(5-7-16)10-14(3)12-22-23-20(25)18-9-8-17(21)11-19(18)24/h4-13,24H,1-3H3,(H,23,25)/b14-10+,22-12+
InChIKeyZISTVEKVMPHOIM-HWWCMBFXSA-N
MW401.30 g/mol
LogP5.10
Rot. Bonds5

About 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide

4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide (PubChem CID 44723940) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide.

Molecular Properties

Compound Name4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide
PubChem CID44723940
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide
SMILESCC(/C=N/NC(=O)c1ccc(Br)cc1O)=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C20H21BrN2O2/c1-13(2)16-6-4-15(5-7-16)10-14(3)12-22-23-20(25)18-9-8-17(21)11-19(18)24/h4-13,24H,1-3H3,(H,23,25)/b14-10+,22-12+
InChIKeyZISTVEKVMPHOIM-HWWCMBFXSA-N
XLogP5.10
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide
CID 4588805
2-hydroxy-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6898776
4-bromo-2-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135511247
N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyridine-3-carboxamide
CID 5060997
4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide
CID 171135893
1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide
CID 6391064
4-bromo-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135511246
2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
CID 4028495
2-(3-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
CID 3473753
2-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 5398003
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-propan-2-ylbenzamide
CID 135684588
2-anilino-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
CID 4521750

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide?
The IUPAC name of 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide (CID 44723940) is 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide.
What is the SMILES notation for 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide?
The canonical SMILES for 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide is CC(/C=N/NC(=O)c1ccc(Br)cc1O)=C\c1ccc(C(C)C)cc1.
What is the InChIKey of 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide?
The InChIKey is ZISTVEKVMPHOIM-HWWCMBFXSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-13(2)16-6-4-15(5-7-16)10-14(3)12-22-23-20(25)18-9-8-17(21)11-19(18)24/h4-13,24H,1-3H3,(H,23,25)/b14-10+,22-12+.
What are the key properties of 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide?
4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide has a molecular weight of 401.30 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hydroxy-N-[(E)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]benzamide is sourced from PubChem (CID 44723940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).