[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate

C18H12BrNO4 — CID 6531291

IUPAC[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate
SMILESO=C(Oc1ccc(/C(=N\O)c2ccccc2)cc1)c1ccc(Br)o1
InChIInChI=1S/C18H12BrNO4/c19-16-11-10-15(24-16)18(21)23-14-8-6-13(7-9-14)17(20-22)12-4-2-1-3-5-12/h1-11,22H/b20-17-
InChIKeyNZCLLOQQOPAUQJ-JZJYNLBNSA-N
MW386.20 g/mol
LogP4.49
Rot. Bonds4

About [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate

[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate (PubChem CID 6531291) has the molecular formula C18H12BrNO4 and a molecular weight of 386.20 g/mol. Its IUPAC name is [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate
PubChem CID6531291
Molecular FormulaC18H12BrNO4
Molecular Weight386.20 g/mol
Exact Mass384.99
IUPAC Name[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate
SMILESO=C(Oc1ccc(/C(=N\O)c2ccccc2)cc1)c1ccc(Br)o1
InChIInChI=1S/C18H12BrNO4/c19-16-11-10-15(24-16)18(21)23-14-8-6-13(7-9-14)17(20-22)12-4-2-1-3-5-12/h1-11,22H/b20-17-
InChIKeyNZCLLOQQOPAUQJ-JZJYNLBNSA-N
XLogP4.49
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583
pyridin-3-yl 5-bromofuran-2-carboxylate
CID 5244119
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
CID 17162377
[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate
CID 18077233
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate
CID 9148582
(4-phenylphenyl) 5-methylfuran-2-carboxylate
CID 16552041
[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate
CID 4019592
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
CID 39114095
(2-nitrophenyl) 5-bromofuran-2-carboxylate
CID 833292
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate (CID 6531291) is [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate is O=C(Oc1ccc(/C(=N\O)c2ccccc2)cc1)c1ccc(Br)o1.
What is the InChIKey of [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate?
The InChIKey is NZCLLOQQOPAUQJ-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H12BrNO4/c19-16-11-10-15(24-16)18(21)23-14-8-6-13(7-9-14)17(20-22)12-4-2-1-3-5-12/h1-11,22H/b20-17-.
What are the key properties of [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate?
[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate has a molecular weight of 386.20 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 6531291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).