5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid

C21H15BrClFN2O3 — CID 5193899

IUPAC5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)ccc1Cl
InChIInChI=1S/C21H15BrClFN2O3/c22-15-5-8-20(29-12-13-3-1-2-4-19(13)24)14(9-15)11-25-26-16-6-7-18(23)17(10-16)21(27)28/h1-11,26H,12H2,(H,27,28)
InChIKeyFFZJWUOXBXKKBP-UHFFFAOYSA-N
MW477.72 g/mol
LogP5.96
Rot. Bonds7

About 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid

5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid (PubChem CID 5193899) has the molecular formula C21H15BrClFN2O3 and a molecular weight of 477.72 g/mol. Its IUPAC name is 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
PubChem CID5193899
Molecular FormulaC21H15BrClFN2O3
Molecular Weight477.72 g/mol
Exact Mass475.99
IUPAC Name5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)ccc1Cl
InChIInChI=1S/C21H15BrClFN2O3/c22-15-5-8-20(29-12-13-3-1-2-4-19(13)24)14(9-15)11-25-26-16-6-7-18(23)17(10-16)21(27)28/h1-11,26H,12H2,(H,27,28)
InChIKeyFFZJWUOXBXKKBP-UHFFFAOYSA-N
XLogP5.96
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6145645
(NZ)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 51491083
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382467
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618475
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383060
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5133389
[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533091
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323155
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluoroaniline
CID 110840868
N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126207395
N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 50870679
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382696

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid (CID 5193899) is 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid is O=C(O)c1cc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)ccc1Cl.
What is the InChIKey of 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
The InChIKey is FFZJWUOXBXKKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClFN2O3/c22-15-5-8-20(29-12-13-3-1-2-4-19(13)24)14(9-15)11-25-26-16-6-7-18(23)17(10-16)21(27)28/h1-11,26H,12H2,(H,27,28).
What are the key properties of 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid has a molecular weight of 477.72 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid is sourced from PubChem (CID 5193899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).