[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C20H15BrN2O4 — CID 3534483

IUPAC[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Cc1ccccc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H15BrN2O4/c21-16-8-9-17(27-20(25)18-7-4-10-26-18)15(12-16)13-22-23-19(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)
InChIKeyPOWCCMXIWGOQBU-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.95
Rot. Bonds6

About [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 3534483) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID3534483
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Cc1ccccc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H15BrN2O4/c21-16-8-9-17(27-20(25)18-7-4-10-26-18)15(12-16)13-22-23-19(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)
InChIKeyPOWCCMXIWGOQBU-UHFFFAOYSA-N
XLogP3.95
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6897438
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4119049
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4264776
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 3534483) is [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Cc1ccccc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is POWCCMXIWGOQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c21-16-8-9-17(27-20(25)18-7-4-10-26-18)15(12-16)13-22-23-19(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24).
What are the key properties of [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 427.25 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 3534483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).