2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C19H20BrN3O6 — CID 135804971

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H20BrN3O6/c1-11(2)14-8-13(20)4-5-16(14)29-10-18(24)22-21-9-12-6-15(23(26)27)19(25)17(7-12)28-3/h4-9,11,25H,10H2,1-3H3,(H,22,24)/b21-9+
InChIKeyUCSMVKPFDQZKPX-ZVBGSRNCSA-N
MW466.29 g/mol
LogP3.72
Rot. Bonds8

About 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135804971) has the molecular formula C19H20BrN3O6 and a molecular weight of 466.29 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135804971
Molecular FormulaC19H20BrN3O6
Molecular Weight466.29 g/mol
Exact Mass465.05
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H20BrN3O6/c1-11(2)14-8-13(20)4-5-16(14)29-10-18(24)22-21-9-12-6-15(23(26)27)19(25)17(7-12)28-3/h4-9,11,25H,10H2,1-3H3,(H,22,24)/b21-9+
InChIKeyUCSMVKPFDQZKPX-ZVBGSRNCSA-N
XLogP3.72
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19207996
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19207992
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
2-(2-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135726553
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19207986
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207980
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135804971) is 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is UCSMVKPFDQZKPX-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H20BrN3O6/c1-11(2)14-8-13(20)4-5-16(14)29-10-18(24)22-21-9-12-6-15(23(26)27)19(25)17(7-12)28-3/h4-9,11,25H,10H2,1-3H3,(H,22,24)/b21-9+.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 466.29 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135804971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).