6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one

C20H24Cl2O3 — CID 14552120

IUPAC6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1CC(O)CC(/C=C/c2c(Cl)cc(Cl)cc2C2CCCCCC2)O1
InChIInChI=1S/C20H24Cl2O3/c21-14-9-18(13-5-3-1-2-4-6-13)17(19(22)10-14)8-7-16-11-15(23)12-20(24)25-16/h7-10,13,15-16,23H,1-6,11-12H2/b8-7+
InChIKeyFZCLYEGRPGOWEU-BQYQJAHWSA-N
MW383.32 g/mol
LogP5.51
Rot. Bonds3

About 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14552120) has the molecular formula C20H24Cl2O3 and a molecular weight of 383.32 g/mol. Its IUPAC name is 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one
PubChem CID14552120
Molecular FormulaC20H24Cl2O3
Molecular Weight383.32 g/mol
Exact Mass382.11
IUPAC Name6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1CC(O)CC(/C=C/c2c(Cl)cc(Cl)cc2C2CCCCCC2)O1
InChIInChI=1S/C20H24Cl2O3/c21-14-9-18(13-5-3-1-2-4-6-13)17(19(22)10-14)8-7-16-11-15(23)12-20(24)25-16/h7-10,13,15-16,23H,1-6,11-12H2/b8-7+
InChIKeyFZCLYEGRPGOWEU-BQYQJAHWSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one (CID 14552120) is 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one is O=C1CC(O)CC(/C=C/c2c(Cl)cc(Cl)cc2C2CCCCCC2)O1.
What is the InChIKey of 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is FZCLYEGRPGOWEU-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H24Cl2O3/c21-14-9-18(13-5-3-1-2-4-6-13)17(19(22)10-14)8-7-16-11-15(23)12-20(24)25-16/h7-10,13,15-16,23H,1-6,11-12H2/b8-7+.
What are the key properties of 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 383.32 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14552120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).