1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene

C55H65ClF2N2O — CID 143249338

IUPAC1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene
SMILESC=C(CCC)c1cccc(Cc2cc(C)ccc2C)n1.CC.CCCC(=O)c1cccc(Cc2cc(Cl)ccc2CCc2c(C)cc(C)cc2F)n1.CCc1ccc(F)cc1
InChIInChI=1S/C26H27ClFNO.C19H23N.C8H9F.C2H6/c1-4-6-26(30)25-8-5-7-22(29-25)16-20-15-21(27)11-9-19(20)10-12-23-18(3)13-17(2)14-24(23)28;1-5-7-16(4)19-9-6-8-18(20-19)13-17-12-14(2)10-11-15(17)3;1-2-7-3-5-8(9)6-4-7;1-2/h5,7-9,11,13-15H,4,6,10,12,16H2,1-3H3;6,8-12H,4-5,7,13H2,1-3H3;3-6H,2H2,1H3;1-2H3
InChIKeyCPBIXXNLOMZNIM-UHFFFAOYSA-N
MW843.59 g/mol
LogP15.37
Rot. Bonds14

About 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene

1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene (PubChem CID 143249338) has the molecular formula C55H65ClF2N2O and a molecular weight of 843.59 g/mol. Its IUPAC name is 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene.

Molecular Properties

Compound Name1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene
PubChem CID143249338
Molecular FormulaC55H65ClF2N2O
Molecular Weight843.59 g/mol
Exact Mass842.48
IUPAC Name1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene
SMILESC=C(CCC)c1cccc(Cc2cc(C)ccc2C)n1.CC.CCCC(=O)c1cccc(Cc2cc(Cl)ccc2CCc2c(C)cc(C)cc2F)n1.CCc1ccc(F)cc1
InChIInChI=1S/C26H27ClFNO.C19H23N.C8H9F.C2H6/c1-4-6-26(30)25-8-5-7-22(29-25)16-20-15-21(27)11-9-19(20)10-12-23-18(3)13-17(2)14-24(23)28;1-5-7-16(4)19-9-6-8-18(20-19)13-17-12-14(2)10-11-15(17)3;1-2-7-3-5-8(9)6-4-7;1-2/h5,7-9,11,13-15H,4,6,10,12,16H2,1-3H3;6,8-12H,4-5,7,13H2,1-3H3;3-6H,2H2,1H3;1-2H3
InChIKeyCPBIXXNLOMZNIM-UHFFFAOYSA-N
XLogP15.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.59
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene with MolForge

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Related Compounds

(E)-3-[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]quinolin-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 176490481
2-Pyridyl (7-chloro-3-trifluoromethyl-9-phenanthryl) ketone
CID 632080
1-(6-Chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone
CID 58034059
5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 69410278
5-[2-(7-Chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 69410279
13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 69410398
13-Chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 69410401
5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 69410902
5-[2-(7-Chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 69410903
1-[4-Chloro-6-(2,6-difluoropyridin-4-yl)-5-methylbiphenyl-2-yl]ethanone
CID 86666788
(1-Chloroisoquinolin-3-yl)(4-fluorophenyl)methanone
CID 86701279
2-[3-(4-Acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone
CID 123209244

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene?
The IUPAC name of 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene (CID 143249338) is 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene.
What is the SMILES notation for 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene?
The canonical SMILES for 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene is C=C(CCC)c1cccc(Cc2cc(C)ccc2C)n1.CC.CCCC(=O)c1cccc(Cc2cc(Cl)ccc2CCc2c(C)cc(C)cc2F)n1.CCc1ccc(F)cc1.
What is the InChIKey of 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene?
The InChIKey is CPBIXXNLOMZNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO.C19H23N.C8H9F.C2H6/c1-4-6-26(30)25-8-5-7-22(29-25)16-20-15-21(27)11-9-19(20)10-12-23-18(3)13-17(2)14-24(23)28;1-5-7-16(4)19-9-6-8-18(20-19)13-17-12-14(2)10-11-15(17)3;1-2-7-3-5-8(9)6-4-7;1-2/h5,7-9,11,13-15H,4,6,10,12,16H2,1-3H3;6,8-12H,4-5,7,13H2,1-3H3;3-6H,2H2,1H3;1-2H3.
What are the key properties of 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene?
1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene has a molecular weight of 843.59 g/mol, XLogP of 15.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-chloro-2-[2-(2-fluoro-4,6-dimethylphenyl)ethyl]phenyl]methyl]-2-pyridinyl]butan-1-one;2-[(2,5-dimethylphenyl)methyl]-6-pent-1-en-2-ylpyridine;ethane;1-ethyl-4-fluorobenzene is sourced from PubChem (CID 143249338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).