3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate

C22H22Cl2O3 — CID 14363361

IUPAC3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate
SMILESCc1cc(C)c2c(c1CCCOC(=O)c1ccccc1)C(=O)C(Cl)(Cl)CC2
InChIInChI=1S/C22H22Cl2O3/c1-14-13-15(2)18-10-11-22(23,24)20(25)19(18)17(14)9-6-12-27-21(26)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyOYKGMDRJEJAMBD-UHFFFAOYSA-N
MW405.32 g/mol
LogP5.40
Rot. Bonds5

About 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate

3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate (PubChem CID 14363361) has the molecular formula C22H22Cl2O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate.

Molecular Properties

Compound Name3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate
PubChem CID14363361
Molecular FormulaC22H22Cl2O3
Molecular Weight405.32 g/mol
Exact Mass404.09
IUPAC Name3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate
SMILESCc1cc(C)c2c(c1CCCOC(=O)c1ccccc1)C(=O)C(Cl)(Cl)CC2
InChIInChI=1S/C22H22Cl2O3/c1-14-13-15(2)18-10-11-22(23,24)20(25)19(18)17(14)9-6-12-27-21(26)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyOYKGMDRJEJAMBD-UHFFFAOYSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate?
The IUPAC name of 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate (CID 14363361) is 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate.
What is the SMILES notation for 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate?
The canonical SMILES for 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate is Cc1cc(C)c2c(c1CCCOC(=O)c1ccccc1)C(=O)C(Cl)(Cl)CC2.
What is the InChIKey of 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate?
The InChIKey is OYKGMDRJEJAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2O3/c1-14-13-15(2)18-10-11-22(23,24)20(25)19(18)17(14)9-6-12-27-21(26)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate?
3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate has a molecular weight of 405.32 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate is sourced from PubChem (CID 14363361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).