[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C25H23BrN2O5 — CID 45054844

IUPAC[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(O)c2ccccc2)cc1
InChIInChI=1S/C25H23BrN2O5/c1-2-14-32-21-11-8-18(9-12-21)25(31)33-22-13-10-20(26)15-19(22)16-27-28-24(30)23(29)17-6-4-3-5-7-17/h3-13,15-16,23,29H,2,14H2,1H3,(H,28,30)/b27-16+
InChIKeyTYWKMVBLJXFOPJ-JVWAILMASA-N
MW511.37 g/mol
LogP4.64
Rot. Bonds9

About [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 45054844) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID45054844
Molecular FormulaC25H23BrN2O5
Molecular Weight511.37 g/mol
Exact Mass510.08
IUPAC Name[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(O)c2ccccc2)cc1
InChIInChI=1S/C25H23BrN2O5/c1-2-14-32-21-11-8-18(9-12-21)25(31)33-22-13-10-20(26)15-19(22)16-27-28-24(30)23(29)17-6-4-3-5-7-17/h3-13,15-16,23,29H,2,14H2,1H3,(H,28,30)/b27-16+
InChIKeyTYWKMVBLJXFOPJ-JVWAILMASA-N
XLogP4.64
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 5007975
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3823041
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4119049
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 45054844) is [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(O)c2ccccc2)cc1.
What is the InChIKey of [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is TYWKMVBLJXFOPJ-JVWAILMASA-N. The full InChI is InChI=1S/C25H23BrN2O5/c1-2-14-32-21-11-8-18(9-12-21)25(31)33-22-13-10-20(26)15-19(22)16-27-28-24(30)23(29)17-6-4-3-5-7-17/h3-13,15-16,23,29H,2,14H2,1H3,(H,28,30)/b27-16+.
What are the key properties of [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 511.37 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 45054844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).