[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate

C21H14Br2N2O3 — CID 5175869

IUPAC[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H14Br2N2O3/c22-17-8-4-7-15(11-17)20(26)25-24-13-16-12-18(23)9-10-19(16)28-21(27)14-5-2-1-3-6-14/h1-13H,(H,25,26)
InChIKeyMWHOHCDQXINQKG-UHFFFAOYSA-N
MW502.16 g/mol
LogP5.19
Rot. Bonds5

About [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 5175869) has the molecular formula C21H14Br2N2O3 and a molecular weight of 502.16 g/mol. Its IUPAC name is [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID5175869
Molecular FormulaC21H14Br2N2O3
Molecular Weight502.16 g/mol
Exact Mass499.94
IUPAC Name[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H14Br2N2O3/c22-17-8-4-7-15(11-17)20(26)25-24-13-16-12-18(23)9-10-19(16)28-21(27)14-5-2-1-3-6-14/h1-13H,(H,25,26)
InChIKeyMWHOHCDQXINQKG-UHFFFAOYSA-N
XLogP5.19
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.16
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate (CID 5175869) is [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is MWHOHCDQXINQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2O3/c22-17-8-4-7-15(11-17)20(26)25-24-13-16-12-18(23)9-10-19(16)28-21(27)14-5-2-1-3-6-14/h1-13H,(H,25,26).
What are the key properties of [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 502.16 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 5175869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).