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

C24H21BrN2O5 — CID 5008177

IUPAC[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCOc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C24H21BrN2O5/c1-15-6-4-5-7-19(15)24(29)32-20-11-9-18(25)12-17(20)14-26-27-23(28)16-8-10-21(30-2)22(13-16)31-3/h4-14H,1-3H3,(H,27,28)
InChIKeyRIUBFHIWEYCZDE-UHFFFAOYSA-N
MW497.35 g/mol
LogP4.76
Rot. Bonds7

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

[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 5008177) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID5008177
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCOc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C24H21BrN2O5/c1-15-6-4-5-7-19(15)24(29)32-20-11-9-18(25)12-17(20)14-26-27-23(28)16-8-10-21(30-2)22(13-16)31-3/h4-14H,1-3H3,(H,27,28)
InChIKeyRIUBFHIWEYCZDE-UHFFFAOYSA-N
XLogP4.76
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 54.76
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-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
[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-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4292362
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-bromo-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6270059
[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6297254
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 5008177) is [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate is COc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1OC.
What is the InChIKey of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is RIUBFHIWEYCZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-15-6-4-5-7-19(15)24(29)32-20-11-9-18(25)12-17(20)14-26-27-23(28)16-8-10-21(30-2)22(13-16)31-3/h4-14H,1-3H3,(H,27,28).
What are the key properties of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 497.35 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 5008177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).