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

C21H13BrClFN2O3 — CID 4155422

IUPAC[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1ccccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C21H13BrClFN2O3/c22-15-7-10-19(29-21(28)13-5-8-16(23)9-6-13)14(11-15)12-25-26-20(27)17-3-1-2-4-18(17)24/h1-12H,(H,26,27)
InChIKeyAVEIRMRGTYGYJR-UHFFFAOYSA-N
MW475.70 g/mol
LogP5.22
Rot. Bonds5

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

[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 4155422) has the molecular formula C21H13BrClFN2O3 and a molecular weight of 475.70 g/mol. Its IUPAC name is [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID4155422
Molecular FormulaC21H13BrClFN2O3
Molecular Weight475.70 g/mol
Exact Mass473.98
IUPAC Name[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1ccccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C21H13BrClFN2O3/c22-15-7-10-19(29-21(28)13-5-8-16(23)9-6-13)14(11-15)12-25-26-20(27)17-3-1-2-4-18(17)24/h1-12H,(H,26,27)
InChIKeyAVEIRMRGTYGYJR-UHFFFAOYSA-N
XLogP5.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 55.22
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

[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6009117
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 4155422) is [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1ccccc1F)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is AVEIRMRGTYGYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClFN2O3/c22-15-7-10-19(29-21(28)13-5-8-16(23)9-6-13)14(11-15)12-25-26-20(27)17-3-1-2-4-18(17)24/h1-12H,(H,26,27).
What are the key properties of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 475.70 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4155422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).