1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene

C24H30ClF — CID 168972409

IUPAC1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene
SMILESCCCC/C(=C(/C)C(C)c1ccc(C)cc1)c1cc(Cl)c(F)cc1CC
InChIInChI=1S/C24H30ClF/c1-6-8-9-21(22-15-23(25)24(26)14-19(22)7-2)18(5)17(4)20-12-10-16(3)11-13-20/h10-15,17H,6-9H2,1-5H3/b21-18+
InChIKeyQYEPLPTYECEIGC-DYTRJAOYSA-N
MW372.96 g/mol
LogP8.12
Rot. Bonds7

About 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene

1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene (PubChem CID 168972409) has the molecular formula C24H30ClF and a molecular weight of 372.96 g/mol. Its IUPAC name is 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene
PubChem CID168972409
Molecular FormulaC24H30ClF
Molecular Weight372.96 g/mol
Exact Mass372.20
IUPAC Name1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene
SMILESCCCC/C(=C(/C)C(C)c1ccc(C)cc1)c1cc(Cl)c(F)cc1CC
InChIInChI=1S/C24H30ClF/c1-6-8-9-21(22-15-23(25)24(26)14-19(22)7-2)18(5)17(4)20-12-10-16(3)11-13-20/h10-15,17H,6-9H2,1-5H3/b21-18+
InChIKeyQYEPLPTYECEIGC-DYTRJAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.96
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
butan-2-one;2-chloro-1-fluoro-4-methylbenzene
CID 144845866
2-(4-methylphenyl)hexan-3-one
CID 83047098
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
1-chloro-2-fluoro-4-methylbenzene;propane
CID 154658085
2-(4-methylphenyl)propanoyl chloride
CID 14946079
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
N-butan-2-yl-N-butyl-2-fluoro-4-methylbenzamide
CID 79778285
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene?
The IUPAC name of 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene (CID 168972409) is 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene.
What is the SMILES notation for 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene?
The canonical SMILES for 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene is CCCC/C(=C(/C)C(C)c1ccc(C)cc1)c1cc(Cl)c(F)cc1CC.
What is the InChIKey of 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene?
The InChIKey is QYEPLPTYECEIGC-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H30ClF/c1-6-8-9-21(22-15-23(25)24(26)14-19(22)7-2)18(5)17(4)20-12-10-16(3)11-13-20/h10-15,17H,6-9H2,1-5H3/b21-18+.
What are the key properties of 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene?
1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene has a molecular weight of 372.96 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene is sourced from PubChem (CID 168972409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).