3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one

C18H23Cl2NO — CID 101207086

IUPAC3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one
SMILESCC1CC2(CCCCC2)N(C(=O)CCCl)c2ccc(Cl)cc21
InChIInChI=1S/C18H23Cl2NO/c1-13-12-18(8-3-2-4-9-18)21(17(22)7-10-19)16-6-5-14(20)11-15(13)16/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyDFLCNGIDWBCWHW-UHFFFAOYSA-N
MW340.29 g/mol
LogP5.51
Rot. Bonds2

About 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one

3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one (PubChem CID 101207086) has the molecular formula C18H23Cl2NO and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one
PubChem CID101207086
Molecular FormulaC18H23Cl2NO
Molecular Weight340.29 g/mol
Exact Mass339.12
IUPAC Name3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one
SMILESCC1CC2(CCCCC2)N(C(=O)CCCl)c2ccc(Cl)cc21
InChIInChI=1S/C18H23Cl2NO/c1-13-12-18(8-3-2-4-9-18)21(17(22)7-10-19)16-6-5-14(20)11-15(13)16/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyDFLCNGIDWBCWHW-UHFFFAOYSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one (CID 101207086) is 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one is CC1CC2(CCCCC2)N(C(=O)CCCl)c2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one?
The InChIKey is DFLCNGIDWBCWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO/c1-13-12-18(8-3-2-4-9-18)21(17(22)7-10-19)16-6-5-14(20)11-15(13)16/h5-6,11,13H,2-4,7-10,12H2,1H3.
What are the key properties of 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one?
3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one has a molecular weight of 340.29 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one is sourced from PubChem (CID 101207086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).