(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C19H20FNO2 — CID 10380856

IUPAC(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2CN(C)C)c(F)c1
InChIInChI=1S/C19H20FNO2/c1-21(2)13-15-6-4-5-7-17(15)19(22)11-9-14-8-10-16(23-3)12-18(14)20/h4-12H,13H2,1-3H3/b11-9+
InChIKeyAGPHDYJMNMZOLT-PKNBQFBNSA-N
MW313.37 g/mol
LogP3.79
Rot. Bonds6

About (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 10380856) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID10380856
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2CN(C)C)c(F)c1
InChIInChI=1S/C19H20FNO2/c1-21(2)13-15-6-4-5-7-17(15)19(22)11-9-14-8-10-16(23-3)12-18(14)20/h4-12H,13H2,1-3H3/b11-9+
InChIKeyAGPHDYJMNMZOLT-PKNBQFBNSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69219400
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 59695569
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
CID 5471282
(E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
CID 68744370
(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68747128
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744400
(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 18198598
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329
3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68744707

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 10380856) is (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2CN(C)C)c(F)c1.
What is the InChIKey of (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is AGPHDYJMNMZOLT-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-21(2)13-15-6-4-5-7-17(15)19(22)11-9-14-8-10-16(23-3)12-18(14)20/h4-12H,13H2,1-3H3/b11-9+.
What are the key properties of (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 313.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10380856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).