(E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one

C18H16FNO — CID 89072024

IUPAC(E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1/C=C/N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO/c1-13(18(21)15-6-8-17(19)9-7-15)12-16-5-3-2-4-14(16)10-11-20/h2-12H,20H2,1H3/b11-10+,13-12+
InChIKeyYVADUWWBRQGKFX-AQASXUMVSA-N
MW281.33 g/mol
LogP4.04
Rot. Bonds4

About (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one

(E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one (PubChem CID 89072024) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
PubChem CID89072024
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name(E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1/C=C/N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO/c1-13(18(21)15-6-8-17(19)9-7-15)12-16-5-3-2-4-14(16)10-11-20/h2-12H,20H2,1H3/b11-10+,13-12+
InChIKeyYVADUWWBRQGKFX-AQASXUMVSA-N
XLogP4.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.04
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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Related Compounds

(Z)-3-(2-chlorophenyl)-1-(4-chlorophenyl)-2-methylprop-2-en-1-one
CID 70387335
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5388476
(4-fluorophenyl)-phenylmethanone
CID 161464622
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 9337835
(Z)-3-(2-aminophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 5376034
2-(4-fluorophenyl)-4-oxopent-2-enoic acid
CID 142782295
(Z)-1,5-bis(4-fluorophenyl)-2-methyl-3-phenylpent-2-ene-1,5-dione
CID 26974088
(Z)-3-amino-1-(4-fluorophenyl)-3-phenylprop-2-en-1-one
CID 102206205
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one (CID 89072024) is (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one is C/C(=C\c1ccccc1/C=C/N)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The InChIKey is YVADUWWBRQGKFX-AQASXUMVSA-N. The full InChI is InChI=1S/C18H16FNO/c1-13(18(21)15-6-8-17(19)9-7-15)12-16-5-3-2-4-14(16)10-11-20/h2-12H,20H2,1H3/b11-10+,13-12+.
What are the key properties of (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
(E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one has a molecular weight of 281.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 89072024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).