[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C21H16BrN3O5 — CID 4672376

IUPAC[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(CNC(=O)c1ccco1)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H16BrN3O5/c22-16-4-1-3-15(11-16)21(28)30-17-8-6-14(7-9-17)12-24-25-19(26)13-23-20(27)18-5-2-10-29-18/h1-12H,13H2,(H,23,27)(H,25,26)
InChIKeyRYXOANVKWBXVQX-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.14
Rot. Bonds7

About [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 4672376) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID4672376
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC Name[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(CNC(=O)c1ccco1)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H16BrN3O5/c22-16-4-1-3-15(11-16)21(28)30-17-8-6-14(7-9-17)12-24-25-19(26)13-23-20(27)18-5-2-10-29-18/h1-12H,13H2,(H,23,27)(H,25,26)
InChIKeyRYXOANVKWBXVQX-UHFFFAOYSA-N
XLogP3.14
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.14
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-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
N-[2-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 7032630
[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6304344
[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4660927
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4303570
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3985980

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 4672376) is [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(CNC(=O)c1ccco1)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is RYXOANVKWBXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-16-4-1-3-15(11-16)21(28)30-17-8-6-14(7-9-17)12-24-25-19(26)13-23-20(27)18-5-2-10-29-18/h1-12H,13H2,(H,23,27)(H,25,26).
What are the key properties of [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 470.28 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 4672376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).