[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate

C23H19BrN2O5 — CID 6872513

IUPAC[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OC(=O)c3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C23H19BrN2O5/c1-29-18-10-8-16(9-11-18)22(27)26-25-14-15-12-19(24)21(20(13-15)30-2)31-23(28)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,26,27)/b25-14+
InChIKeyRZKUHSSBTBOQPD-AFUMVMLFSA-N
MW483.32 g/mol
LogP4.45
Rot. Bonds7

About [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate

[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6872513) has the molecular formula C23H19BrN2O5 and a molecular weight of 483.32 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6872513
Molecular FormulaC23H19BrN2O5
Molecular Weight483.32 g/mol
Exact Mass482.05
IUPAC Name[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OC(=O)c3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C23H19BrN2O5/c1-29-18-10-8-16(9-11-18)22(27)26-25-14-15-12-19(24)21(20(13-15)30-2)31-23(28)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,26,27)/b25-14+
InChIKeyRZKUHSSBTBOQPD-AFUMVMLFSA-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

[2-chloro-6-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3321219
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
[4-[(E)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6162958
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4248850

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate (CID 6872513) is [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate is COc1ccc(C(=O)N/N=C/c2cc(Br)c(OC(=O)c3ccccc3)c(OC)c2)cc1.
What is the InChIKey of [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is RZKUHSSBTBOQPD-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19BrN2O5/c1-29-18-10-8-16(9-11-18)22(27)26-25-14-15-12-19(24)21(20(13-15)30-2)31-23(28)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,26,27)/b25-14+.
What are the key properties of [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate 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 [2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6872513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).