5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide

C18H17BrN2O4 — CID 3656361

IUPAC5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C18H17BrN2O4/c1-3-8-25-16-7-5-13(19)10-14(16)18(23)21-20-11-12-4-6-15(22)17(9-12)24-2/h3-7,9-11,22H,1,8H2,2H3,(H,21,23)
InChIKeyHSOIGEFETMQZGK-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.49
Rot. Bonds7

About 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide

5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide (PubChem CID 3656361) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
PubChem CID3656361
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C18H17BrN2O4/c1-3-8-25-16-7-5-13(19)10-14(16)18(23)21-20-11-12-4-6-15(22)17(9-12)24-2/h3-7,9-11,22H,1,8H2,2H3,(H,21,23)
InChIKeyHSOIGEFETMQZGK-UHFFFAOYSA-N
XLogP3.49
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-2-methoxy-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6275932
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3425347
5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 5061666
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126217235
5-bromo-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136815793
2-(4-bromo-2-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3422620
5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126072144
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
2-(4-bromo-2-chlorophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135589008
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The IUPAC name of 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide (CID 3656361) is 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The canonical SMILES for 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide is C=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(O)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The InChIKey is HSOIGEFETMQZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-3-8-25-16-7-5-13(19)10-14(16)18(23)21-20-11-12-4-6-15(22)17(9-12)24-2/h3-7,9-11,22H,1,8H2,2H3,(H,21,23).
What are the key properties of 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide has a molecular weight of 405.25 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide is sourced from PubChem (CID 3656361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).