[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

C19H19BrN2O3 — CID 171132245

IUPAC[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrN2O3/c1-2-3-4-18(23)22-21-13-14-5-11-17(12-6-14)25-19(24)15-7-9-16(20)10-8-15/h5-13H,2-4H2,1H3,(H,22,23)
InChIKeyLECYFGWJKFRQOU-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.31
Rot. Bonds7

About [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 171132245) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID171132245
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrN2O3/c1-2-3-4-18(23)22-21-13-14-5-11-17(12-6-14)25-19(24)15-7-9-16(20)10-8-15/h5-13H,2-4H2,1H3,(H,22,23)
InChIKeyLECYFGWJKFRQOU-UHFFFAOYSA-N
XLogP4.31
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.31
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-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777

Frequently Asked Questions

What is the IUPAC name of [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 171132245) is [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is CCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is LECYFGWJKFRQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-2-3-4-18(23)22-21-13-14-5-11-17(12-6-14)25-19(24)15-7-9-16(20)10-8-15/h5-13H,2-4H2,1H3,(H,22,23).
What are the key properties of [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 403.28 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 171132245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).