[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C22H15BrCl2N2O4 — CID 3786586

IUPAC[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H15BrCl2N2O4/c1-30-17-6-2-13(3-7-17)22(29)31-20-9-5-16(23)10-15(20)12-26-27-21(28)14-4-8-18(24)19(25)11-14/h2-12H,1H3,(H,27,28)
InChIKeyICSULUQIAAURRS-UHFFFAOYSA-N
MW522.18 g/mol
LogP5.75
Rot. Bonds6

About [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 3786586) has the molecular formula C22H15BrCl2N2O4 and a molecular weight of 522.18 g/mol. Its IUPAC name is [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID3786586
Molecular FormulaC22H15BrCl2N2O4
Molecular Weight522.18 g/mol
Exact Mass519.96
IUPAC Name[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H15BrCl2N2O4/c1-30-17-6-2-13(3-7-17)22(29)31-20-9-5-16(23)10-15(20)12-26-27-21(28)14-4-8-18(24)19(25)11-14/h2-12H,1H3,(H,27,28)
InChIKeyICSULUQIAAURRS-UHFFFAOYSA-N
XLogP5.75
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.18
LogP ≤ 55.75
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-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5007822
[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3807388
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4550822
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 3786586) is [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is ICSULUQIAAURRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O4/c1-30-17-6-2-13(3-7-17)22(29)31-20-9-5-16(23)10-15(20)12-26-27-21(28)14-4-8-18(24)19(25)11-14/h2-12H,1H3,(H,27,28).
What are the key properties of [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 522.18 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3786586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).