(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile

C19H15BrFNO3 — CID 9337120

IUPAC(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCCOc1c(Br)cc(/C=C(\C#N)C(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C19H15BrFNO3/c1-3-25-19-15(20)9-12(10-17(19)24-2)8-13(11-22)18(23)14-6-4-5-7-16(14)21/h4-10H,3H2,1-2H3/b13-8+
InChIKeyRUOSZGPQMSLWRJ-MDWZMJQESA-N
MW404.24 g/mol
LogP4.79
Rot. Bonds6

About (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9337120) has the molecular formula C19H15BrFNO3 and a molecular weight of 404.24 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
PubChem CID9337120
Molecular FormulaC19H15BrFNO3
Molecular Weight404.24 g/mol
Exact Mass403.02
IUPAC Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCCOc1c(Br)cc(/C=C(\C#N)C(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C19H15BrFNO3/c1-3-25-19-15(20)9-12(10-17(19)24-2)8-13(11-22)18(23)14-6-4-5-7-16(14)21/h4-10H,3H2,1-2H3/b13-8+
InChIKeyRUOSZGPQMSLWRJ-MDWZMJQESA-N
XLogP4.79
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile (CID 9337120) is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile is CCOc1c(Br)cc(/C=C(\C#N)C(=O)c2ccccc2F)cc1OC.
What is the InChIKey of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is RUOSZGPQMSLWRJ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H15BrFNO3/c1-3-25-19-15(20)9-12(10-17(19)24-2)8-13(11-22)18(23)14-6-4-5-7-16(14)21/h4-10H,3H2,1-2H3/b13-8+.
What are the key properties of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 404.24 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9337120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).