(E)-2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one

C24H18F5NO2 — CID 90151943

IUPAC(E)-2-[4-fluoro-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)c1ccc(F)c(-c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C24H18F5NO2/c1-13-5-4-10-30(14(13)2)23(32)22(15(3)31)16-6-8-20(25)18(11-16)19-12-17(24(27,28)29)7-9-21(19)26/h4-12,31H,2H2,1,3H3/b22-15+
InChIKeyHYDCHYDJTLYIAL-PXLXIMEGSA-N
MW447.40 g/mol
LogP6.76
Rot. Bonds3

About (E)-2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one

(E)-2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one (PubChem CID 90151943) has the molecular formula C24H18F5NO2 and a molecular weight of 447.40 g/mol. Its IUPAC name is (E)-2-[4-fluoro-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-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one
PubChem CID90151943
Molecular FormulaC24H18F5NO2
Molecular Weight447.40 g/mol
Exact Mass447.13
IUPAC Name(E)-2-[4-fluoro-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)c1ccc(F)c(-c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C24H18F5NO2/c1-13-5-4-10-30(14(13)2)23(32)22(15(3)31)16-6-8-20(25)18(11-16)19-12-17(24(27,28)29)7-9-21(19)26/h4-12,31H,2H2,1,3H3/b22-15+
InChIKeyHYDCHYDJTLYIAL-PXLXIMEGSA-N
XLogP6.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 56.76
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-[4-fluoro-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-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one (CID 90151943) is (E)-2-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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)c1ccc(F)c(-c2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of (E)-2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one?
The InChIKey is HYDCHYDJTLYIAL-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H18F5NO2/c1-13-5-4-10-30(14(13)2)23(32)22(15(3)31)16-6-8-20(25)18(11-16)19-12-17(24(27,28)29)7-9-21(19)26/h4-12,31H,2H2,1,3H3/b22-15+.
What are the key properties of (E)-2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one?
(E)-2-[4-fluoro-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 447.40 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-fluoro-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 90151943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).