N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

C19H18Br2N2O4 — CID 137160331

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1OCC
InChIInChI=1S/C19H18Br2N2O4/c1-3-7-27-16-6-5-12(9-17(16)26-4-2)19(25)23-22-11-13-8-14(20)10-15(21)18(13)24/h3,5-6,8-11,24H,1,4,7H2,2H3,(H,23,25)/b22-11+
InChIKeyRJAPETNWJLTZPD-SSDVNMTOSA-N
MW498.17 g/mol
LogP4.64
Rot. Bonds8

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 137160331) has the molecular formula C19H18Br2N2O4 and a molecular weight of 498.17 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
PubChem CID137160331
Molecular FormulaC19H18Br2N2O4
Molecular Weight498.17 g/mol
Exact Mass495.96
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1OCC
InChIInChI=1S/C19H18Br2N2O4/c1-3-7-27-16-6-5-12(9-17(16)26-4-2)19(25)23-22-11-13-8-14(20)10-15(21)18(13)24/h3,5-6,8-11,24H,1,4,7H2,2H3,(H,23,25)/b22-11+
InChIKeyRJAPETNWJLTZPD-SSDVNMTOSA-N
XLogP4.64
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.17
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126321514
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323011
N-[(E)-(3,5-dibromo-2-ethoxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126324715
3-ethoxy-4-prop-2-enoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126336930
4-bromo-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135642919
3-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 126323934
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137045325
4-ethoxy-N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 17246424
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317475
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 137143665
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126341596

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 137160331) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1OCC.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The InChIKey is RJAPETNWJLTZPD-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H18Br2N2O4/c1-3-7-27-16-6-5-12(9-17(16)26-4-2)19(25)23-22-11-13-8-14(20)10-15(21)18(13)24/h3,5-6,8-11,24H,1,4,7H2,2H3,(H,23,25)/b22-11+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 498.17 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 137160331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).