(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane

C21H22ClF2NO — CID 144567934

IUPAC(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane
SMILESCC.Cc1c(/C=C2\CCCNC2=O)cc(Cl)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H16ClF2NO.C2H6/c1-11-14(7-13-3-2-6-23-19(13)24)8-15(20)10-16(11)12-4-5-17(21)18(22)9-12;1-2/h4-5,7-10H,2-3,6H2,1H3,(H,23,24);1-2H3/b13-7+;
InChIKeyCVBMRKZHMGZXLK-FTPOTTDRSA-N
MW377.86 g/mol
LogP5.91
Rot. Bonds2

About (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane

(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane (PubChem CID 144567934) has the molecular formula C21H22ClF2NO and a molecular weight of 377.86 g/mol. Its IUPAC name is (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane.

Molecular Properties

Compound Name(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane
PubChem CID144567934
Molecular FormulaC21H22ClF2NO
Molecular Weight377.86 g/mol
Exact Mass377.14
IUPAC Name(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane
SMILESCC.Cc1c(/C=C2\CCCNC2=O)cc(Cl)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H16ClF2NO.C2H6/c1-11-14(7-13-3-2-6-23-19(13)24)8-15(20)10-16(11)12-4-5-17(21)18(22)9-12;1-2/h4-5,7-10H,2-3,6H2,1H3,(H,23,24);1-2H3/b13-7+;
InChIKeyCVBMRKZHMGZXLK-FTPOTTDRSA-N
XLogP5.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.86
LogP ≤ 55.91
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-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one
CID 126661797
9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 90035894
4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile
CID 126661083
(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one
CID 126661059
(3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one
CID 126661492
3-[(4-fluorophenyl)methylidene]piperidin-2-one
CID 57351446
4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one
CID 123756245
3-chloro-5-(3,4-difluorophenyl)-1H-pyridazin-6-one
CID 106516982
8-chloro-6-(3-fluoro-4-methylphenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 157410447
(3E)-3-(fluoromethylidene)piperidin-2-one
CID 144731040
3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile
CID 163663125
(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
CID 126661316

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane?
The IUPAC name of (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane (CID 144567934) is (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane.
What is the SMILES notation for (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane?
The canonical SMILES for (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane is CC.Cc1c(/C=C2\CCCNC2=O)cc(Cl)cc1-c1ccc(F)c(F)c1.
What is the InChIKey of (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane?
The InChIKey is CVBMRKZHMGZXLK-FTPOTTDRSA-N. The full InChI is InChI=1S/C19H16ClF2NO.C2H6/c1-11-14(7-13-3-2-6-23-19(13)24)8-15(20)10-16(11)12-4-5-17(21)18(22)9-12;1-2/h4-5,7-10H,2-3,6H2,1H3,(H,23,24);1-2H3/b13-7+;.
What are the key properties of (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane?
(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane has a molecular weight of 377.86 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane is sourced from PubChem (CID 144567934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).