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

C21H13Br2ClN2O3 — CID 3534843

IUPAC[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2ClN2O3/c22-16-5-1-13(2-6-16)20(27)26-25-12-15-11-17(23)7-10-19(15)29-21(28)14-3-8-18(24)9-4-14/h1-12H,(H,26,27)
InChIKeyVUQQCODKBPCRPV-UHFFFAOYSA-N
MW536.61 g/mol
LogP5.85
Rot. Bonds5

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

[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3534843) has the molecular formula C21H13Br2ClN2O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3534843
Molecular FormulaC21H13Br2ClN2O3
Molecular Weight536.61 g/mol
Exact Mass533.90
IUPAC Name[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2ClN2O3/c22-16-5-1-13(2-6-16)20(27)26-25-12-15-11-17(23)7-10-19(15)29-21(28)14-3-8-18(24)9-4-14/h1-12H,(H,26,27)
InChIKeyVUQQCODKBPCRPV-UHFFFAOYSA-N
XLogP5.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.85
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-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate
CID 4137892
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-4-chlorophenyl] 4-chlorobenzoate
CID 126226465
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3534843) is [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is VUQQCODKBPCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2ClN2O3/c22-16-5-1-13(2-6-16)20(27)26-25-12-15-11-17(23)7-10-19(15)29-21(28)14-3-8-18(24)9-4-14/h1-12H,(H,26,27).
What are the key properties of [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 536.61 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3534843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).