7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one

C17H20Cl2O2 — CID 21483888

IUPAC7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)CC2
InChIInChI=1S/C17H20Cl2O2/c1-17(11-5-3-4-6-11)8-7-10-9-12(21-2)14(18)15(19)13(10)16(17)20/h9,11H,3-8H2,1-2H3
InChIKeyKQZIXTQHVVJOBY-UHFFFAOYSA-N
MW327.25 g/mol
LogP5.33
Rot. Bonds2

About 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one

7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one (PubChem CID 21483888) has the molecular formula C17H20Cl2O2 and a molecular weight of 327.25 g/mol. Its IUPAC name is 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one
PubChem CID21483888
Molecular FormulaC17H20Cl2O2
Molecular Weight327.25 g/mol
Exact Mass326.08
IUPAC Name7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)CC2
InChIInChI=1S/C17H20Cl2O2/c1-17(11-5-3-4-6-11)8-7-10-9-12(21-2)14(18)15(19)13(10)16(17)20/h9,11H,3-8H2,1-2H3
InChIKeyKQZIXTQHVVJOBY-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.25
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one (CID 21483888) is 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one is COc1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)CC2.
What is the InChIKey of 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one?
The InChIKey is KQZIXTQHVVJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2O2/c1-17(11-5-3-4-6-11)8-7-10-9-12(21-2)14(18)15(19)13(10)16(17)20/h9,11H,3-8H2,1-2H3.
What are the key properties of 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one?
7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one has a molecular weight of 327.25 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 21483888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).