(3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one

C20H18Cl2FNO — CID 126660992

IUPAC(3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H18Cl2FNO/c1-11(15-4-3-7-24-20(15)25)17-9-14(23)10-18(12(17)2)16-6-5-13(21)8-19(16)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)/b15-11+
InChIKeyZTWBTRKENIDGJN-RVDMUPIBSA-N
MW378.27 g/mol
LogP5.79
Rot. Bonds2

About (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one

(3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one (PubChem CID 126660992) has the molecular formula C20H18Cl2FNO and a molecular weight of 378.27 g/mol. Its IUPAC name is (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
PubChem CID126660992
Molecular FormulaC20H18Cl2FNO
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name(3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H18Cl2FNO/c1-11(15-4-3-7-24-20(15)25)17-9-14(23)10-18(12(17)2)16-6-5-13(21)8-19(16)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)/b15-11+
InChIKeyZTWBTRKENIDGJN-RVDMUPIBSA-N
XLogP5.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
CID 126661146
(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
CID 126661316
(3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one
CID 126661392
(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one
CID 126661059
3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile
CID 163663125
3-(2,4-dichlorophenyl)-5-fluoro-1H-pyridin-4-one
CID 130088712
(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane
CID 144567934
1-[2-(2,4-dichlorophenyl)-4-fluorophenyl]propan-1-one
CID 118813125
8-(2,4-dichlorophenyl)-2-methyl-1H-quinolin-4-one
CID 11120236
5-(2,4-dichlorophenyl)-3-hydroxy-4-methyl-1H-pyridin-2-one
CID 123499878
2-(2,4-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
CID 172914048
6-(2,4-dichlorophenyl)-4-methyl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 76847484

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one (CID 126660992) is (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one is C/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The InChIKey is ZTWBTRKENIDGJN-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H18Cl2FNO/c1-11(15-4-3-7-24-20(15)25)17-9-14(23)10-18(12(17)2)16-6-5-13(21)8-19(16)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)/b15-11+.
What are the key properties of (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
(3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one has a molecular weight of 378.27 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one is sourced from PubChem (CID 126660992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).