N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide

C15H12BrFN2O3 — CID 135504491

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O3/c1-22-13-6-9(5-12(16)14(13)20)8-18-19-15(21)10-3-2-4-11(17)7-10/h2-8,20H,1H3,(H,19,21)/b18-8+
InChIKeyHDTFRBZNJREXLG-QGMBQPNBSA-N
MW367.17 g/mol
LogP3.07
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide (PubChem CID 135504491) has the molecular formula C15H12BrFN2O3 and a molecular weight of 367.17 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
PubChem CID135504491
Molecular FormulaC15H12BrFN2O3
Molecular Weight367.17 g/mol
Exact Mass366.00
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O3/c1-22-13-6-9(5-12(16)14(13)20)8-18-19-15(21)10-3-2-4-11(17)7-10/h2-8,20H,1H3,(H,19,21)/b18-8+
InChIKeyHDTFRBZNJREXLG-QGMBQPNBSA-N
XLogP3.07
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.07
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-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 136909142
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 136793261
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136777408
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1124780
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
3-fluoro-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]benzamide
CID 136828048
3-fluoro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4031826
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide (CID 135504491) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide is COc1cc(/C=N/NC(=O)c2cccc(F)c2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
The InChIKey is HDTFRBZNJREXLG-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H12BrFN2O3/c1-22-13-6-9(5-12(16)14(13)20)8-18-19-15(21)10-3-2-4-11(17)7-10/h2-8,20H,1H3,(H,19,21)/b18-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide has a molecular weight of 367.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 135504491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).