(E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide

C18H15BrFNO2 — CID 46817201

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC1CCOc2ccccc21
InChIInChI=1S/C18H15BrFNO2/c19-13-6-7-15(20)12(11-13)5-8-18(22)21-16-9-10-23-17-4-2-1-3-14(16)17/h1-8,11,16H,9-10H2,(H,21,22)/b8-5+
InChIKeyDNQLSMBSAKVKTG-VMPITWQZSA-N
MW376.23 g/mol
LogP4.24
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide (PubChem CID 46817201) has the molecular formula C18H15BrFNO2 and a molecular weight of 376.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
PubChem CID46817201
Molecular FormulaC18H15BrFNO2
Molecular Weight376.23 g/mol
Exact Mass375.03
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC1CCOc2ccccc21
InChIInChI=1S/C18H15BrFNO2/c19-13-6-7-15(20)12(11-13)5-8-18(22)21-16-9-10-23-17-4-2-1-3-14(16)17/h1-8,11,16H,9-10H2,(H,21,22)/b8-5+
InChIKeyDNQLSMBSAKVKTG-VMPITWQZSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 54.24
H-Bond Donors ≤ 51
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 (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide (CID 46817201) is (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NC1CCOc2ccccc21.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
The InChIKey is DNQLSMBSAKVKTG-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15BrFNO2/c19-13-6-7-15(20)12(11-13)5-8-18(22)21-16-9-10-23-17-4-2-1-3-14(16)17/h1-8,11,16H,9-10H2,(H,21,22)/b8-5+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide has a molecular weight of 376.23 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide is sourced from PubChem (CID 46817201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).