3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide

C23H20Br2N2O3 — CID 3098933

IUPAC3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide
SMILESCCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3ccc(C)c(Br)c3)c2)c1O
InChIInChI=1S/C23H20Br2N2O3/c1-3-30-21-11-17(24)9-16(22(21)28)13-26-18-5-4-6-19(12-18)27-23(29)15-8-7-14(2)20(25)10-15/h4-13,28H,3H2,1-2H3,(H,27,29)/b26-13+
InChIKeyZGBDBMNAVDPHIX-LGJNPRDNSA-N
MW532.23 g/mol
LogP6.63
Rot. Bonds6

About 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide

3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide (PubChem CID 3098933) has the molecular formula C23H20Br2N2O3 and a molecular weight of 532.23 g/mol. Its IUPAC name is 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide
PubChem CID3098933
Molecular FormulaC23H20Br2N2O3
Molecular Weight532.23 g/mol
Exact Mass529.98
IUPAC Name3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide
SMILESCCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3ccc(C)c(Br)c3)c2)c1O
InChIInChI=1S/C23H20Br2N2O3/c1-3-30-21-11-17(24)9-16(22(21)28)13-26-18-5-4-6-19(12-18)27-23(29)15-8-7-14(2)20(25)10-15/h4-13,28H,3H2,1-2H3,(H,27,29)/b26-13+
InChIKeyZGBDBMNAVDPHIX-LGJNPRDNSA-N
XLogP6.63
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]phenyl]-3-methylbenzamide
CID 3100006
4-bromo-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135642919
3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17197037
methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 1480080
N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080251
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
2-chloro-N-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-hydroxybenzamide
CID 143730123
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941994
5-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 135855210
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3-acetamido-N-[(3,5-dibromo-2-ethoxyphenyl)methylideneamino]benzamide
CID 4579243

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide (CID 3098933) is 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide is CCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3ccc(C)c(Br)c3)c2)c1O.
What is the InChIKey of 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide?
The InChIKey is ZGBDBMNAVDPHIX-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H20Br2N2O3/c1-3-30-21-11-17(24)9-16(22(21)28)13-26-18-5-4-6-19(12-18)27-23(29)15-8-7-14(2)20(25)10-15/h4-13,28H,3H2,1-2H3,(H,27,29)/b26-13+.
What are the key properties of 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide?
3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide has a molecular weight of 532.23 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide is sourced from PubChem (CID 3098933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).