[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

C25H21BrN2O5 — CID 3425347

IUPAC[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C25H21BrN2O5/c1-3-13-32-21-12-10-19(26)15-20(21)24(29)28-27-16-17-9-11-22(23(14-17)31-2)33-25(30)18-7-5-4-6-8-18/h3-12,14-16H,1,13H2,2H3,(H,28,29)
InChIKeyXFVGSVQUFJZWAP-UHFFFAOYSA-N
MW509.36 g/mol
LogP5.01
Rot. Bonds9

About [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (PubChem CID 3425347) has the molecular formula C25H21BrN2O5 and a molecular weight of 509.36 g/mol. Its IUPAC name is [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
PubChem CID3425347
Molecular FormulaC25H21BrN2O5
Molecular Weight509.36 g/mol
Exact Mass508.06
IUPAC Name[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C25H21BrN2O5/c1-3-13-32-21-12-10-19(26)15-20(21)24(29)28-27-16-17-9-11-22(23(14-17)31-2)33-25(30)18-7-5-4-6-8-18/h3-12,14-16H,1,13H2,2H3,(H,28,29)
InChIKeyXFVGSVQUFJZWAP-UHFFFAOYSA-N
XLogP5.01
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5430839
[4-[(E)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6872836
5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 4177540
5-bromo-2-methoxy-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6275932
5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 3656361
[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6035159
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341009

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (CID 3425347) is [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is C=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The InChIKey is XFVGSVQUFJZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O5/c1-3-13-32-21-12-10-19(26)15-20(21)24(29)28-27-16-17-9-11-22(23(14-17)31-2)33-25(30)18-7-5-4-6-8-18/h3-12,14-16H,1,13H2,2H3,(H,28,29).
What are the key properties of [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate has a molecular weight of 509.36 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 3425347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).