dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate

C39H46Cl2N2O6 — CID 160607554

IUPACdichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C=O)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)CO)cc2n1.ClCCl
InChIInChI=1S/C19H23NO3.C19H21NO3.CH2Cl2/c2*1-13(23-14(2)22)17-8-7-16-6-5-15(11-18(16)20-17)9-10-19(3,4)12-21;2-1-3/h5-11,13,21H,12H2,1-4H3;5-13H,1-4H3;1H2/b2*10-9+;/t2*13-;/m11./s1
InChIKeyRFBREALXDBMBFD-VEDCSCSVSA-N
MW709.71 g/mol
LogP9.41
Rot. Bonds10

About dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate

dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate (PubChem CID 160607554) has the molecular formula C39H46Cl2N2O6 and a molecular weight of 709.71 g/mol. Its IUPAC name is dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate.

Molecular Properties

Compound Namedichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate
PubChem CID160607554
Molecular FormulaC39H46Cl2N2O6
Molecular Weight709.71 g/mol
Exact Mass708.27
IUPAC Namedichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C=O)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)CO)cc2n1.ClCCl
InChIInChI=1S/C19H23NO3.C19H21NO3.CH2Cl2/c2*1-13(23-14(2)22)17-8-7-16-6-5-15(11-18(16)20-17)9-10-19(3,4)12-21;2-1-3/h5-11,13,21H,12H2,1-4H3;5-13H,1-4H3;1H2/b2*10-9+;/t2*13-;/m11./s1
InChIKeyRFBREALXDBMBFD-VEDCSCSVSA-N
XLogP9.41
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.71
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate?
The IUPAC name of dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate (CID 160607554) is dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate.
What is the SMILES notation for dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate?
The canonical SMILES for dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate is CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C=O)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)CO)cc2n1.ClCCl.
What is the InChIKey of dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate?
The InChIKey is RFBREALXDBMBFD-VEDCSCSVSA-N. The full InChI is InChI=1S/C19H23NO3.C19H21NO3.CH2Cl2/c2*1-13(23-14(2)22)17-8-7-16-6-5-15(11-18(16)20-17)9-10-19(3,4)12-21;2-1-3/h5-11,13,21H,12H2,1-4H3;5-13H,1-4H3;1H2/b2*10-9+;/t2*13-;/m11./s1.
What are the key properties of dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate?
dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate has a molecular weight of 709.71 g/mol, XLogP of 9.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;[(1R)-1-[7-[(E)-3,3-dimethyl-4-oxobut-1-enyl]quinolin-2-yl]ethyl] acetate;[(1R)-1-[7-[(E)-4-hydroxy-3,3-dimethylbut-1-enyl]quinolin-2-yl]ethyl] acetate is sourced from PubChem (CID 160607554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).