[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C25H23BrN2O4 — CID 3742851

IUPAC[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23BrN2O4/c1-3-14-31-22-11-8-19(9-12-22)25(30)32-23-13-10-21(26)15-20(23)16-27-28-24(29)18-6-4-17(2)5-7-18/h4-13,15-16H,3,14H2,1-2H3,(H,28,29)
InChIKeyAXWLVMCOZGLPSL-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.53
Rot. Bonds8

About [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 3742851) has the molecular formula C25H23BrN2O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID3742851
Molecular FormulaC25H23BrN2O4
Molecular Weight495.37 g/mol
Exact Mass494.08
IUPAC Name[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23BrN2O4/c1-3-14-31-22-11-8-19(9-12-22)25(30)32-23-13-10-21(26)15-20(23)16-27-28-24(29)18-6-4-17(2)5-7-18/h4-13,15-16H,3,14H2,1-2H3,(H,28,29)
InChIKeyAXWLVMCOZGLPSL-UHFFFAOYSA-N
XLogP5.53
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.53
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

N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
[4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3850683
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 45054844
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 3742851) is [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is AXWLVMCOZGLPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O4/c1-3-14-31-22-11-8-19(9-12-22)25(30)32-23-13-10-21(26)15-20(23)16-27-28-24(29)18-6-4-17(2)5-7-18/h4-13,15-16H,3,14H2,1-2H3,(H,28,29).
What are the key properties of [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 495.37 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 3742851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).