[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C22H16BrClN2O4 — CID 5081915

IUPAC[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc(Br)cc1C(=O)NN=Cc1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16BrClN2O4/c1-29-20-11-8-16(23)12-18(20)21(27)26-25-13-15-4-2-3-5-19(15)30-22(28)14-6-9-17(24)10-7-14/h2-13H,1H3,(H,26,27)
InChIKeyCRSVEFCPUWFZQM-UHFFFAOYSA-N
MW487.74 g/mol
LogP5.09
Rot. Bonds6

About [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 5081915) has the molecular formula C22H16BrClN2O4 and a molecular weight of 487.74 g/mol. Its IUPAC name is [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID5081915
Molecular FormulaC22H16BrClN2O4
Molecular Weight487.74 g/mol
Exact Mass486.00
IUPAC Name[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc(Br)cc1C(=O)NN=Cc1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16BrClN2O4/c1-29-20-11-8-16(23)12-18(20)21(27)26-25-13-15-4-2-3-5-19(15)30-22(28)14-6-9-17(24)10-7-14/h2-13H,1H3,(H,26,27)
InChIKeyCRSVEFCPUWFZQM-UHFFFAOYSA-N
XLogP5.09
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
[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
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6035159
[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126005993
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 5081915) is [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1ccc(Br)cc1C(=O)NN=Cc1ccccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is CRSVEFCPUWFZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O4/c1-29-20-11-8-16(23)12-18(20)21(27)26-25-13-15-4-2-3-5-19(15)30-22(28)14-6-9-17(24)10-7-14/h2-13H,1H3,(H,26,27).
What are the key properties of [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 487.74 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5081915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).