[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C23H19BrN2O5 — CID 6085471

IUPAC[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3Br)cc2)cc1OC
InChIInChI=1S/C23H19BrN2O5/c1-29-20-12-9-16(13-21(20)30-2)23(28)31-17-10-7-15(8-11-17)14-25-26-22(27)18-5-3-4-6-19(18)24/h3-14H,1-2H3,(H,26,27)/b25-14-
InChIKeyKWGJZLFTDISXER-QFEZKATASA-N
MW483.32 g/mol
LogP4.45
Rot. Bonds7

About [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6085471) has the molecular formula C23H19BrN2O5 and a molecular weight of 483.32 g/mol. Its IUPAC name is [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6085471
Molecular FormulaC23H19BrN2O5
Molecular Weight483.32 g/mol
Exact Mass482.05
IUPAC Name[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3Br)cc2)cc1OC
InChIInChI=1S/C23H19BrN2O5/c1-29-20-12-9-16(13-21(20)30-2)23(28)31-17-10-7-15(8-11-17)14-25-26-22(27)18-5-3-4-6-19(18)24/h3-14H,1-2H3,(H,26,27)/b25-14-
InChIKeyKWGJZLFTDISXER-QFEZKATASA-N
XLogP4.45
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4112598
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6078451
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3871272
5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 1274624
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3765420
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 75087863

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 6085471) is [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3Br)cc2)cc1OC.
What is the InChIKey of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is KWGJZLFTDISXER-QFEZKATASA-N. The full InChI is InChI=1S/C23H19BrN2O5/c1-29-20-12-9-16(13-21(20)30-2)23(28)31-17-10-7-15(8-11-17)14-25-26-22(27)18-5-3-4-6-19(18)24/h3-14H,1-2H3,(H,26,27)/b25-14-.
What are the key properties of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 483.32 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6085471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).