2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one

C23H24Cl2O2 — CID 4711478

IUPAC2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1Cl)C1CCCCCCC1=O)c1ccccc1
InChIInChI=1S/C23H24Cl2O2/c24-17-12-13-18(21(25)14-17)20(15-23(27)16-8-4-3-5-9-16)19-10-6-1-2-7-11-22(19)26/h3-5,8-9,12-14,19-20H,1-2,6-7,10-11,15H2
InChIKeyJOXVRKGDDIZAFL-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.89
Rot. Bonds5

About 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one

2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one (PubChem CID 4711478) has the molecular formula C23H24Cl2O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one
PubChem CID4711478
Molecular FormulaC23H24Cl2O2
Molecular Weight403.35 g/mol
Exact Mass402.12
IUPAC Name2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1Cl)C1CCCCCCC1=O)c1ccccc1
InChIInChI=1S/C23H24Cl2O2/c24-17-12-13-18(21(25)14-17)20(15-23(27)16-8-4-3-5-9-16)19-10-6-1-2-7-11-22(19)26/h3-5,8-9,12-14,19-20H,1-2,6-7,10-11,15H2
InChIKeyJOXVRKGDDIZAFL-UHFFFAOYSA-N
XLogP6.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one (CID 4711478) is 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one is O=C(CC(c1ccc(Cl)cc1Cl)C1CCCCCCC1=O)c1ccccc1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one?
The InChIKey is JOXVRKGDDIZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2O2/c24-17-12-13-18(21(25)14-17)20(15-23(27)16-8-4-3-5-9-16)19-10-6-1-2-7-11-22(19)26/h3-5,8-9,12-14,19-20H,1-2,6-7,10-11,15H2.
What are the key properties of 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one?
2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one has a molecular weight of 403.35 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one is sourced from PubChem (CID 4711478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).