3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one

C21H15FN2O3 — CID 155804064

IUPAC3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2)c([N+](=O)[O-])cc1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H15FN2O3/c1-14-18(20(25)12-9-15-7-10-17(22)11-8-15)13-19(24(26)27)21(23-14)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyUMGLISZJGUTILL-UHFFFAOYSA-N
MW362.36 g/mol
LogP5.00
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one

3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one (PubChem CID 155804064) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one
PubChem CID155804064
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2)c([N+](=O)[O-])cc1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H15FN2O3/c1-14-18(20(25)12-9-15-7-10-17(22)11-8-15)13-19(24(26)27)21(23-14)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyUMGLISZJGUTILL-UHFFFAOYSA-N
XLogP5.00
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one (CID 155804064) is 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one is Cc1nc(-c2ccccc2)c([N+](=O)[O-])cc1C(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one?
The InChIKey is UMGLISZJGUTILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3/c1-14-18(20(25)12-9-15-7-10-17(22)11-8-15)13-19(24(26)27)21(23-14)16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one?
3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one has a molecular weight of 362.36 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 155804064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).