(E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one

C24H19F4NO2 — CID 90151940

IUPAC(E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one
SMILESC=C1C(C)=CC=CN1C(=O)/C(=C(\C)O)c1cccc(-c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C24H19F4NO2/c1-14-6-5-11-29(15(14)2)23(31)22(16(3)30)18-8-4-7-17(12-18)20-13-19(24(26,27)28)9-10-21(20)25/h4-13,30H,2H2,1,3H3/b22-16+
InChIKeyUHXKXWLOFHYRKB-CJLVFECKSA-N
MW429.41 g/mol
LogP6.62
Rot. Bonds3

About (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one

(E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one (PubChem CID 90151940) has the molecular formula C24H19F4NO2 and a molecular weight of 429.41 g/mol. Its IUPAC name is (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one
PubChem CID90151940
Molecular FormulaC24H19F4NO2
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Name(E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one
SMILESC=C1C(C)=CC=CN1C(=O)/C(=C(\C)O)c1cccc(-c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C24H19F4NO2/c1-14-6-5-11-29(15(14)2)23(31)22(16(3)30)18-8-4-7-17(12-18)20-13-19(24(26,27)28)9-10-21(20)25/h4-13,30H,2H2,1,3H3/b22-16+
InChIKeyUHXKXWLOFHYRKB-CJLVFECKSA-N
XLogP6.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one?
The IUPAC name of (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one (CID 90151940) is (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one.
What is the SMILES notation for (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one?
The canonical SMILES for (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one is C=C1C(C)=CC=CN1C(=O)/C(=C(\C)O)c1cccc(-c2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one?
The InChIKey is UHXKXWLOFHYRKB-CJLVFECKSA-N. The full InChI is InChI=1S/C24H19F4NO2/c1-14-6-5-11-29(15(14)2)23(31)22(16(3)30)18-8-4-7-17(12-18)20-13-19(24(26,27)28)9-10-21(20)25/h4-13,30H,2H2,1,3H3/b22-16+.
What are the key properties of (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one?
(E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one has a molecular weight of 429.41 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 90151940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).