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

C22H17F2NO — CID 46880720

IUPAC(E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(-c2ccc(C(=O)/C=C/c3c(F)cccc3F)cn2)c1C
InChIInChI=1S/C22H17F2NO/c1-14-5-3-6-17(15(14)2)21-11-9-16(13-25-21)22(26)12-10-18-19(23)7-4-8-20(18)24/h3-13H,1-2H3/b12-10+
InChIKeySMMYSRSFVMBMJI-ZRDIBKRKSA-N
MW349.38 g/mol
LogP5.54
Rot. Bonds4

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

(E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 46880720) has the molecular formula C22H17F2NO and a molecular weight of 349.38 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
PubChem CID46880720
Molecular FormulaC22H17F2NO
Molecular Weight349.38 g/mol
Exact Mass349.13
IUPAC Name(E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(-c2ccc(C(=O)/C=C/c3c(F)cccc3F)cn2)c1C
InChIInChI=1S/C22H17F2NO/c1-14-5-3-6-17(15(14)2)21-11-9-16(13-25-21)22(26)12-10-18-19(23)7-4-8-20(18)24/h3-13H,1-2H3/b12-10+
InChIKeySMMYSRSFVMBMJI-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one (CID 46880720) is (E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one is Cc1cccc(-c2ccc(C(=O)/C=C/c3c(F)cccc3F)cn2)c1C.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is SMMYSRSFVMBMJI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17F2NO/c1-14-5-3-6-17(15(14)2)21-11-9-16(13-25-21)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-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
(E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-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-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 46880720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).