2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C18H14BrFN2O2 — CID 90682186

IUPAC2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C18H14BrFN2O2/c1-12(19)18(24)22-15-6-2-4-13(10-15)8-9-17(23)21-16-7-3-5-14(20)11-16/h2-11H,1H2,(H,21,23)(H,22,24)/b9-8+
InChIKeyCIRHQDQJJRLHCC-CMDGGOBGSA-N
MW389.22 g/mol
LogP4.32
Rot. Bonds5

About 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 90682186) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID90682186
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Name2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C18H14BrFN2O2/c1-12(19)18(24)22-15-6-2-4-13(10-15)8-9-17(23)21-16-7-3-5-14(20)11-16/h2-11H,1H2,(H,21,23)(H,22,24)/b9-8+
InChIKeyCIRHQDQJJRLHCC-CMDGGOBGSA-N
XLogP4.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 90682186) is 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is CIRHQDQJJRLHCC-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c1-12(19)18(24)22-15-6-2-4-13(10-15)8-9-17(23)21-16-7-3-5-14(20)11-16/h2-11H,1H2,(H,21,23)(H,22,24)/b9-8+.
What are the key properties of 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 389.22 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90682186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).