[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate

C19H18BrClN2O3 — CID 4137892

IUPAC[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Br)cc1C=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18BrClN2O3/c1-19(2,3)18(25)26-16-9-6-14(20)10-13(16)11-22-23-17(24)12-4-7-15(21)8-5-12/h4-11H,1-3H3,(H,23,24)
InChIKeyLWCBFLRUNKYSEM-UHFFFAOYSA-N
MW437.72 g/mol
LogP4.82
Rot. Bonds4

About [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate

[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 4137892) has the molecular formula C19H18BrClN2O3 and a molecular weight of 437.72 g/mol. Its IUPAC name is [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID4137892
Molecular FormulaC19H18BrClN2O3
Molecular Weight437.72 g/mol
Exact Mass436.02
IUPAC Name[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Br)cc1C=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18BrClN2O3/c1-19(2,3)18(25)26-16-9-6-14(20)10-13(16)11-22-23-17(24)12-4-7-15(21)8-5-12/h4-11H,1-3H3,(H,23,24)
InChIKeyLWCBFLRUNKYSEM-UHFFFAOYSA-N
XLogP4.82
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.72
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 4247095
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
[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
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate (CID 4137892) is [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(Br)cc1C=NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is LWCBFLRUNKYSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O3/c1-19(2,3)18(25)26-16-9-6-14(20)10-13(16)11-22-23-17(24)12-4-7-15(21)8-5-12/h4-11H,1-3H3,(H,23,24).
What are the key properties of [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate?
[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 437.72 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 4137892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).