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

C24H19BrCl2N2O4 — CID 3695688

IUPAC[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H19BrCl2N2O4/c1-2-11-32-19-7-3-15(4-8-19)24(31)33-22-10-6-18(25)12-17(22)14-28-29-23(30)16-5-9-20(26)21(27)13-16/h3-10,12-14H,2,11H2,1H3,(H,29,30)
InChIKeyFSJLLZDXCREWIV-UHFFFAOYSA-N
MW550.24 g/mol
LogP6.53
Rot. Bonds8

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

[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 3695688) has the molecular formula C24H19BrCl2N2O4 and a molecular weight of 550.24 g/mol. Its IUPAC name is [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID3695688
Molecular FormulaC24H19BrCl2N2O4
Molecular Weight550.24 g/mol
Exact Mass547.99
IUPAC Name[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H19BrCl2N2O4/c1-2-11-32-19-7-3-15(4-8-19)24(31)33-22-10-6-18(25)12-17(22)14-28-29-23(30)16-5-9-20(26)21(27)13-16/h3-10,12-14H,2,11H2,1H3,(H,29,30)
InChIKeyFSJLLZDXCREWIV-UHFFFAOYSA-N
XLogP6.53
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.24
LogP ≤ 56.53
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-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 45054844
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 3695688) is [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(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-propoxybenzoate?
The InChIKey is FSJLLZDXCREWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrCl2N2O4/c1-2-11-32-19-7-3-15(4-8-19)24(31)33-22-10-6-18(25)12-17(22)14-28-29-23(30)16-5-9-20(26)21(27)13-16/h3-10,12-14H,2,11H2,1H3,(H,29,30).
What are the key properties of [4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 550.24 g/mol, XLogP of 6.53, 8 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-propoxybenzoate is sourced from PubChem (CID 3695688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).