[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C24H16Br2N2O4 — CID 6897438

IUPAC[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H16Br2N2O4/c25-17-8-10-21(32-24(30)22-6-3-11-31-22)16(12-17)14-27-28-23(29)13-15-7-9-20(26)19-5-2-1-4-18(15)19/h1-12,14H,13H2,(H,28,29)/b27-14+
InChIKeyOLQVIIMCXKMOOE-MZJWZYIUSA-N
MW556.21 g/mol
LogP5.87
Rot. Bonds6

About [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 6897438) has the molecular formula C24H16Br2N2O4 and a molecular weight of 556.21 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID6897438
Molecular FormulaC24H16Br2N2O4
Molecular Weight556.21 g/mol
Exact Mass553.95
IUPAC Name[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H16Br2N2O4/c25-17-8-10-21(32-24(30)22-6-3-11-31-22)16(12-17)14-27-28-23(29)13-15-7-9-20(26)19-5-2-1-4-18(15)19/h1-12,14H,13H2,(H,28,29)/b27-14+
InChIKeyOLQVIIMCXKMOOE-MZJWZYIUSA-N
XLogP5.87
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.21
LogP ≤ 55.87
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-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 3534483
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4119049
2-(4-bromonaphthalen-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135479555
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-bromonaphthalen-1-yl)acetamide
CID 3923797
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 5457924
2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5344196
2-(4-bromonaphthalen-1-yl)-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135479558
N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3630225
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
2-(4-bromonaphthalen-1-yl)-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]acetamide
CID 3879614

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 6897438) is [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is OLQVIIMCXKMOOE-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H16Br2N2O4/c25-17-8-10-21(32-24(30)22-6-3-11-31-22)16(12-17)14-27-28-23(29)13-15-7-9-20(26)19-5-2-1-4-18(15)19/h1-12,14H,13H2,(H,28,29)/b27-14+.
What are the key properties of [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 556.21 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 6897438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).