2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride

C29H36ClNO2 — CID 19990540

IUPAC2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCCCCC1(CCCC)CCc2c(OCc3ccc4ccccc4n3)ccc(C)c2C1=O.Cl
InChIInChI=1S/C29H35NO2.ClH/c1-4-6-17-29(18-7-5-2)19-16-24-26(15-12-21(3)27(24)28(29)31)32-20-23-14-13-22-10-8-9-11-25(22)30-23;/h8-15H,4-7,16-20H2,1-3H3;1H
InChIKeyUSGJJZONXPSXFD-UHFFFAOYSA-N
MW466.07 g/mol
LogP8.04
Rot. Bonds9

About 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride

2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride (PubChem CID 19990540) has the molecular formula C29H36ClNO2 and a molecular weight of 466.07 g/mol. Its IUPAC name is 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride
PubChem CID19990540
Molecular FormulaC29H36ClNO2
Molecular Weight466.07 g/mol
Exact Mass465.24
IUPAC Name2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCCCCC1(CCCC)CCc2c(OCc3ccc4ccccc4n3)ccc(C)c2C1=O.Cl
InChIInChI=1S/C29H35NO2.ClH/c1-4-6-17-29(18-7-5-2)19-16-24-26(15-12-21(3)27(24)28(29)31)32-20-23-14-13-22-10-8-9-11-25(22)30-23;/h8-15H,4-7,16-20H2,1-3H3;1H
InChIKeyUSGJJZONXPSXFD-UHFFFAOYSA-N
XLogP8.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.07
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride?
The IUPAC name of 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride (CID 19990540) is 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride.
What is the SMILES notation for 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride?
The canonical SMILES for 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride is CCCCC1(CCCC)CCc2c(OCc3ccc4ccccc4n3)ccc(C)c2C1=O.Cl.
What is the InChIKey of 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride?
The InChIKey is USGJJZONXPSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2.ClH/c1-4-6-17-29(18-7-5-2)19-16-24-26(15-12-21(3)27(24)28(29)31)32-20-23-14-13-22-10-8-9-11-25(22)30-23;/h8-15H,4-7,16-20H2,1-3H3;1H.
What are the key properties of 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride?
2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride has a molecular weight of 466.07 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-8-methyl-5-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one;hydrochloride is sourced from PubChem (CID 19990540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).