2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C24H30Br2N2O4 — CID 136713947

IUPAC2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2c(Br)cc(C(C)(C)CC(C)(C)C)cc2Br)ccc1O
InChIInChI=1S/C24H30Br2N2O4/c1-23(2,3)14-24(4,5)16-10-17(25)22(18(26)11-16)32-13-21(30)28-27-12-15-7-8-19(29)20(9-15)31-6/h7-12,29H,13-14H2,1-6H3,(H,28,30)/b27-12-
InChIKeyKJHXJJBBJZTMNS-PPDIBHTLSA-N
MW570.32 g/mol
LogP6.17
Rot. Bonds8

About 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 136713947) has the molecular formula C24H30Br2N2O4 and a molecular weight of 570.32 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID136713947
Molecular FormulaC24H30Br2N2O4
Molecular Weight570.32 g/mol
Exact Mass568.06
IUPAC Name2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2c(Br)cc(C(C)(C)CC(C)(C)C)cc2Br)ccc1O
InChIInChI=1S/C24H30Br2N2O4/c1-23(2,3)14-24(4,5)16-10-17(25)22(18(26)11-16)32-13-21(30)28-27-12-15-7-8-19(29)20(9-15)31-6/h7-12,29H,13-14H2,1-6H3,(H,28,30)/b27-12-
InChIKeyKJHXJJBBJZTMNS-PPDIBHTLSA-N
XLogP6.17
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.32
LogP ≤ 56.17
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

2-(2,6-dibromo-4-methoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135717336
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135644402
2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 136800199
2-(2,6-dimethoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135650526
2-(4-tert-butylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 2305878
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-iodo-2,6-dimethylphenoxy)acetamide
CID 136791946
2-(4-bromophenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1180564
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
2-(4-bromo-2-chlorophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135589008
N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3098172
2-(3-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135533115
2-(4-bromo-2-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3422620

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 136713947) is 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)COc2c(Br)cc(C(C)(C)CC(C)(C)C)cc2Br)ccc1O.
What is the InChIKey of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is KJHXJJBBJZTMNS-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H30Br2N2O4/c1-23(2,3)14-24(4,5)16-10-17(25)22(18(26)11-16)32-13-21(30)28-27-12-15-7-8-19(29)20(9-15)31-6/h7-12,29H,13-14H2,1-6H3,(H,28,30)/b27-12-.
What are the key properties of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 570.32 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136713947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).