(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide

C19H18BrFN2O4 — CID 141437051

IUPAC(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N/N=C/c2ccccc2F)c(Br)c(OC)c1OC
InChIInChI=1S/C19H18BrFN2O4/c1-25-15-10-12(17(20)19(27-3)18(15)26-2)8-9-16(24)23-22-11-13-6-4-5-7-14(13)21/h4-11H,1-3H3,(H,23,24)/b9-8+,22-11+
InChIKeyOCOKOOIDEJOEQF-PREBZYBQSA-N
MW437.27 g/mol
LogP3.78
Rot. Bonds7

About (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide

(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide (PubChem CID 141437051) has the molecular formula C19H18BrFN2O4 and a molecular weight of 437.27 g/mol. Its IUPAC name is (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide
PubChem CID141437051
Molecular FormulaC19H18BrFN2O4
Molecular Weight437.27 g/mol
Exact Mass436.04
IUPAC Name(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N/N=C/c2ccccc2F)c(Br)c(OC)c1OC
InChIInChI=1S/C19H18BrFN2O4/c1-25-15-10-12(17(20)19(27-3)18(15)26-2)8-9-16(24)23-22-11-13-6-4-5-7-14(13)21/h4-11H,1-3H3,(H,23,24)/b9-8+,22-11+
InChIKeyOCOKOOIDEJOEQF-PREBZYBQSA-N
XLogP3.78
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
(E)-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]prop-2-enamide
CID 19166546
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 5404184
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 6911040
(Z)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenylprop-2-enamide
CID 92856946
(E)-N-(4-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2111077
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 5340045
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6009117
[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 117060553
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide (CID 141437051) is (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide is COc1cc(/C=C/C(=O)N/N=C/c2ccccc2F)c(Br)c(OC)c1OC.
What is the InChIKey of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide?
The InChIKey is OCOKOOIDEJOEQF-PREBZYBQSA-N. The full InChI is InChI=1S/C19H18BrFN2O4/c1-25-15-10-12(17(20)19(27-3)18(15)26-2)8-9-16(24)23-22-11-13-6-4-5-7-14(13)21/h4-11H,1-3H3,(H,23,24)/b9-8+,22-11+.
What are the key properties of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide?
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide has a molecular weight of 437.27 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide is sourced from PubChem (CID 141437051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).