[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C23H18BrClN2O5 — CID 6036545

IUPAC[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C23H18BrClN2O5/c1-30-20-9-7-14(12-21(20)31-2)22(28)27-26-13-15-11-16(24)8-10-19(15)32-23(29)17-5-3-4-6-18(17)25/h3-13H,1-2H3,(H,27,28)/b26-13-
InChIKeyXNXGDLSRNSGMQP-ZMFRSBBQSA-N
MW517.76 g/mol
LogP5.10
Rot. Bonds7

About [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6036545) has the molecular formula C23H18BrClN2O5 and a molecular weight of 517.76 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID6036545
Molecular FormulaC23H18BrClN2O5
Molecular Weight517.76 g/mol
Exact Mass516.01
IUPAC Name[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C23H18BrClN2O5/c1-30-20-9-7-14(12-21(20)31-2)22(28)27-26-13-15-11-16(24)8-10-19(15)32-23(29)17-5-3-4-6-18(17)25/h3-13H,1-2H3,(H,27,28)/b26-13-
InChIKeyXNXGDLSRNSGMQP-ZMFRSBBQSA-N
XLogP5.10
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.10
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-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323155
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3829327
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3563425
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 6036545) is [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is COc1ccc(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1OC.
What is the InChIKey of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is XNXGDLSRNSGMQP-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H18BrClN2O5/c1-30-20-9-7-14(12-21(20)31-2)22(28)27-26-13-15-11-16(24)8-10-19(15)32-23(29)17-5-3-4-6-18(17)25/h3-13H,1-2H3,(H,27,28)/b26-13-.
What are the key properties of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 517.76 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6036545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).