N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

C17H15BrFN3O3 — CID 135419454

IUPACN-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESCc1cc(Br)cc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)c1O
InChIInChI=1S/C17H15BrFN3O3/c1-10-5-13(18)6-12(16(10)24)8-21-22-15(23)9-20-17(25)11-3-2-4-14(19)7-11/h2-8,24H,9H2,1H3,(H,20,25)(H,22,23)/b21-8+
InChIKeyLPJMGSXCGOBJRK-ODCIPOBUSA-N
MW408.23 g/mol
LogP2.48
Rot. Bonds5

About N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 135419454) has the molecular formula C17H15BrFN3O3 and a molecular weight of 408.23 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
PubChem CID135419454
Molecular FormulaC17H15BrFN3O3
Molecular Weight408.23 g/mol
Exact Mass407.03
IUPAC NameN-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESCc1cc(Br)cc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)c1O
InChIInChI=1S/C17H15BrFN3O3/c1-10-5-13(18)6-12(16(10)24)8-21-22-15(23)9-20-17(25)11-3-2-4-14(19)7-11/h2-8,24H,9H2,1H3,(H,20,25)(H,22,23)/b21-8+
InChIKeyLPJMGSXCGOBJRK-ODCIPOBUSA-N
XLogP2.48
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
CID 4620256
3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 171980626
N-[2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 136909100
N-[2-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 135685403
N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 136909142
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-fluorobenzamide
CID 1378674
3-fluoro-N-[2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-2-oxoethyl]benzamide
CID 5333730
4-bromo-N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]benzamide
CID 172960317
3-fluoro-N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4195125
N-[(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3588313
3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3871550
3-fluoro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4031826

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (CID 135419454) is N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is Cc1cc(Br)cc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)c1O.
What is the InChIKey of N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is LPJMGSXCGOBJRK-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H15BrFN3O3/c1-10-5-13(18)6-12(16(10)24)8-21-22-15(23)9-20-17(25)11-3-2-4-14(19)7-11/h2-8,24H,9H2,1H3,(H,20,25)(H,22,23)/b21-8+.
What are the key properties of N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 408.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 135419454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).