5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide

C17H14BrClN2O2 — CID 5061666

IUPAC5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClN2O2/c1-2-8-23-16-7-6-13(18)10-15(16)17(22)21-20-11-12-4-3-5-14(19)9-12/h2-7,9-11H,1,8H2,(H,21,22)
InChIKeyHJCONGUOGBHIDF-UHFFFAOYSA-N
MW393.67 g/mol
LogP4.43
Rot. Bonds6

About 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide

5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide (PubChem CID 5061666) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide
PubChem CID5061666
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Name5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClN2O2/c1-2-8-23-16-7-6-13(18)10-15(16)17(22)21-20-11-12-4-3-5-14(19)9-12/h2-7,9-11H,1,8H2,(H,21,22)
InChIKeyHJCONGUOGBHIDF-UHFFFAOYSA-N
XLogP4.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 4177540
5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 3656361
5-bromo-2-methoxy-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6275932
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3425347
5-bromo-2-ethoxy-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 71960212
2-bromo-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 6899012
5-bromo-N-[(3-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 71960112
2-chloro-N-[(3-chlorophenyl)methylideneamino]benzamide
CID 689911
3-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 94847752
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736
5-bromo-2-methoxy-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 94836303

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The IUPAC name of 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide (CID 5061666) is 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The canonical SMILES for 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide is C=CCOc1ccc(Br)cc1C(=O)NN=Cc1cccc(Cl)c1.
What is the InChIKey of 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The InChIKey is HJCONGUOGBHIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-2-8-23-16-7-6-13(18)10-15(16)17(22)21-20-11-12-4-3-5-14(19)9-12/h2-7,9-11H,1,8H2,(H,21,22).
What are the key properties of 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide?
5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide has a molecular weight of 393.67 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide is sourced from PubChem (CID 5061666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).