2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide

C19H18BrIN2O3 — CID 124537135

IUPAC2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1c(I)cc(/C=N\NC(=O)c2ccccc2Br)cc1OCC
InChIInChI=1S/C19H18BrIN2O3/c1-3-9-26-18-16(21)10-13(11-17(18)25-4-2)12-22-23-19(24)14-7-5-6-8-15(14)20/h3,5-8,10-12H,1,4,9H2,2H3,(H,23,24)/b22-12-
InChIKeyVGXDZGGVJNUNQZ-UUYOSTAYSA-N
MW529.17 g/mol
LogP4.78
Rot. Bonds8

About 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide

2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 124537135) has the molecular formula C19H18BrIN2O3 and a molecular weight of 529.17 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
PubChem CID124537135
Molecular FormulaC19H18BrIN2O3
Molecular Weight529.17 g/mol
Exact Mass527.95
IUPAC Name2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1c(I)cc(/C=N\NC(=O)c2ccccc2Br)cc1OCC
InChIInChI=1S/C19H18BrIN2O3/c1-3-9-26-18-16(21)10-13(11-17(18)25-4-2)12-22-23-19(24)14-7-5-6-8-15(14)20/h3,5-8,10-12H,1,4,9H2,2H3,(H,23,24)/b22-12-
InChIKeyVGXDZGGVJNUNQZ-UUYOSTAYSA-N
XLogP4.78
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.17
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide
CID 19061167
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 124537111
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
CID 7369614
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 9071121

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 124537135) is 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1c(I)cc(/C=N\NC(=O)c2ccccc2Br)cc1OCC.
What is the InChIKey of 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The InChIKey is VGXDZGGVJNUNQZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H18BrIN2O3/c1-3-9-26-18-16(21)10-13(11-17(18)25-4-2)12-22-23-19(24)14-7-5-6-8-15(14)20/h3,5-8,10-12H,1,4,9H2,2H3,(H,23,24)/b22-12-.
What are the key properties of 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 529.17 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 124537135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).