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

C20H15BrN2O5 — CID 4119049

IUPAC[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)C(O)c1ccccc1)c1ccco1
InChIInChI=1S/C20H15BrN2O5/c21-15-8-9-16(28-20(26)17-7-4-10-27-17)14(11-15)12-22-23-19(25)18(24)13-5-2-1-3-6-13/h1-12,18,24H,(H,23,25)
InChIKeyNDUCKXIMOHIJLN-UHFFFAOYSA-N
MW443.25 g/mol
LogP3.44
Rot. Bonds6

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

[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 4119049) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID4119049
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)C(O)c1ccccc1)c1ccco1
InChIInChI=1S/C20H15BrN2O5/c21-15-8-9-16(28-20(26)17-7-4-10-27-17)14(11-15)12-22-23-19(25)18(24)13-5-2-1-3-6-13/h1-12,18,24H,(H,23,25)
InChIKeyNDUCKXIMOHIJLN-UHFFFAOYSA-N
XLogP3.44
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 3534483
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3823041
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 5007975
[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 45054844
[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6897438
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126270849
[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 56688450
2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6153999
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
(2R)-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 135674788
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 4119049) is [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1ccc(Br)cc1C=NNC(=O)C(O)c1ccccc1)c1ccco1.
What is the InChIKey of [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is NDUCKXIMOHIJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c21-15-8-9-16(28-20(26)17-7-4-10-27-17)14(11-15)12-22-23-19(25)18(24)13-5-2-1-3-6-13/h1-12,18,24H,(H,23,25).
What are the key properties of [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 443.25 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 4119049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).