(E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one

C16H14FNO2 — CID 2189028

IUPAC(E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
SMILESCc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FNO2/c1-11-2-7-16(20)14(10-11)18-9-8-15(19)12-3-5-13(17)6-4-12/h2-10,18,20H,1H3/b9-8+
InChIKeyFRUIJPNICDVKDH-CMDGGOBGSA-N
MW271.29 g/mol
LogP3.65
Rot. Bonds4

About (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one (PubChem CID 2189028) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
PubChem CID2189028
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name(E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
SMILESCc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FNO2/c1-11-2-7-16(20)14(10-11)18-9-8-15(19)12-3-5-13(17)6-4-12/h2-10,18,20H,1H3/b9-8+
InChIKeyFRUIJPNICDVKDH-CMDGGOBGSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one (CID 2189028) is (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one is Cc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
The InChIKey is FRUIJPNICDVKDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-11-2-7-16(20)14(10-11)18-9-8-15(19)12-3-5-13(17)6-4-12/h2-10,18,20H,1H3/b9-8+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one has a molecular weight of 271.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 2189028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).