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

C24H20BrFN2O4 — CID 3703867

IUPAC[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H20BrFN2O4/c1-2-13-31-19-10-7-16(8-11-19)24(30)32-22-12-9-18(25)14-17(22)15-27-28-23(29)20-5-3-4-6-21(20)26/h3-12,14-15H,2,13H2,1H3,(H,28,29)
InChIKeyXVUCYXGEKHULPM-UHFFFAOYSA-N
MW499.34 g/mol
LogP5.36
Rot. Bonds8

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

[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 3703867) has the molecular formula C24H20BrFN2O4 and a molecular weight of 499.34 g/mol. Its IUPAC name is [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID3703867
Molecular FormulaC24H20BrFN2O4
Molecular Weight499.34 g/mol
Exact Mass498.06
IUPAC Name[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H20BrFN2O4/c1-2-13-31-19-10-7-16(8-11-19)24(30)32-22-12-9-18(25)14-17(22)15-27-28-23(29)20-5-3-4-6-21(20)26/h3-12,14-15H,2,13H2,1H3,(H,28,29)
InChIKeyXVUCYXGEKHULPM-UHFFFAOYSA-N
XLogP5.36
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.34
LogP ≤ 55.36
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-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 45054844
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4636981
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6029142
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 3703867) is [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is XVUCYXGEKHULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O4/c1-2-13-31-19-10-7-16(8-11-19)24(30)32-22-12-9-18(25)14-17(22)15-27-28-23(29)20-5-3-4-6-21(20)26/h3-12,14-15H,2,13H2,1H3,(H,28,29).
What are the key properties of [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 499.34 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 3703867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).