(E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one

C22H17F2NO — CID 46880669

IUPAC(E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(-c2ccc(C(=O)/C=C/c3c(F)cccc3F)nc2)c1C
InChIInChI=1S/C22H17F2NO/c1-14-5-3-6-17(15(14)2)16-9-11-21(25-13-16)22(26)12-10-18-19(23)7-4-8-20(18)24/h3-13H,1-2H3/b12-10+
InChIKeyVWNXQXGELIYDHP-ZRDIBKRKSA-N
MW349.38 g/mol
LogP5.54
Rot. Bonds4

About (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one

(E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 46880669) has the molecular formula C22H17F2NO and a molecular weight of 349.38 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one
PubChem CID46880669
Molecular FormulaC22H17F2NO
Molecular Weight349.38 g/mol
Exact Mass349.13
IUPAC Name(E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(-c2ccc(C(=O)/C=C/c3c(F)cccc3F)nc2)c1C
InChIInChI=1S/C22H17F2NO/c1-14-5-3-6-17(15(14)2)16-9-11-21(25-13-16)22(26)12-10-18-19(23)7-4-8-20(18)24/h3-13H,1-2H3/b12-10+
InChIKeyVWNXQXGELIYDHP-ZRDIBKRKSA-N
XLogP5.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
CID 46880720
5-(3-chloro-2-methylphenyl)pyridine-2-carboxylic acid
CID 53223446
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
5-(2,3-dimethylphenyl)-1H-pyrimidin-2-one
CID 39781837
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
CID 11424232
3-(2,6-difluorophenyl)-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enamide
CID 69285195
(E)-3-(2,6-difluorophenyl)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 60555034
(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide
CID 59095711
1-(3-fluorophenyl)-2,3-dimethylbenzene
CID 54184747
2-[4-(2,3-dimethylphenyl)phenyl]-2-methylpropanoic acid
CID 82092597

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one (CID 46880669) is (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one is Cc1cccc(-c2ccc(C(=O)/C=C/c3c(F)cccc3F)nc2)c1C.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is VWNXQXGELIYDHP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17F2NO/c1-14-5-3-6-17(15(14)2)16-9-11-21(25-13-16)22(26)12-10-18-19(23)7-4-8-20(18)24/h3-13H,1-2H3/b12-10+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one?
(E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 349.38 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 46880669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).