N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide

C16H14BrFN2O3 — CID 137077195

IUPACN-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(Br)cc1O
InChIInChI=1S/C16H14BrFN2O3/c1-23-15-7-11(13(17)8-14(15)21)9-19-20-16(22)6-10-2-4-12(18)5-3-10/h2-5,7-9,21H,6H2,1H3,(H,20,22)/b19-9+
InChIKeyYTADONKLTGKGHF-DJKKODMXSA-N
MW381.20 g/mol
LogP3.00
Rot. Bonds5

About N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 137077195) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID137077195
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC NameN-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(Br)cc1O
InChIInChI=1S/C16H14BrFN2O3/c1-23-15-7-11(13(17)8-14(15)21)9-19-20-16(22)6-10-2-4-12(18)5-3-10/h2-5,7-9,21H,6H2,1H3,(H,20,22)/b19-9+
InChIKeyYTADONKLTGKGHF-DJKKODMXSA-N
XLogP3.00
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(E)-(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249707
2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126235371
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016566
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126252924
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
2-(4-hydroxyphenyl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 110515533
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3667071
N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 137057643
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 136789403

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (CID 137077195) is N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(Br)cc1O.
What is the InChIKey of N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is YTADONKLTGKGHF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c1-23-15-7-11(13(17)8-14(15)21)9-19-20-16(22)6-10-2-4-12(18)5-3-10/h2-5,7-9,21H,6H2,1H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 381.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137077195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).