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

C24H17Br2ClN2O4 — CID 4176873

IUPAC[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17Br2ClN2O4/c1-2-11-32-22-10-6-18(26)13-20(22)23(30)29-28-14-16-12-17(25)5-9-21(16)33-24(31)15-3-7-19(27)8-4-15/h2-10,12-14H,1,11H2,(H,29,30)
InChIKeyAAQOJQVDYQPKMU-UHFFFAOYSA-N
MW592.67 g/mol
LogP6.41
Rot. Bonds8

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

[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 4176873) has the molecular formula C24H17Br2ClN2O4 and a molecular weight of 592.67 g/mol. Its IUPAC name is [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID4176873
Molecular FormulaC24H17Br2ClN2O4
Molecular Weight592.67 g/mol
Exact Mass589.92
IUPAC Name[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17Br2ClN2O4/c1-2-11-32-22-10-6-18(26)13-20(22)23(30)29-28-14-16-12-17(25)5-9-21(16)33-24(31)15-3-7-19(27)8-4-15/h2-10,12-14H,1,11H2,(H,29,30)
InChIKeyAAQOJQVDYQPKMU-UHFFFAOYSA-N
XLogP6.41
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3425347
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 5061666
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3848521
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 4176873) is [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is C=CCOc1ccc(Br)cc1C(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is AAQOJQVDYQPKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2ClN2O4/c1-2-11-32-22-10-6-18(26)13-20(22)23(30)29-28-14-16-12-17(25)5-9-21(16)33-24(31)15-3-7-19(27)8-4-15/h2-10,12-14H,1,11H2,(H,29,30).
What are the key properties of [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 592.67 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4176873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).