6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline

C29H31NO2 — CID 10342379

IUPAC6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OC/C=C/c1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C29H31NO2/c1-21(32-18-10-13-22-11-6-5-7-12-22)26-20-29(2,3)30-27-17-16-23(19-25(26)27)24-14-8-9-15-28(24)31-4/h5-17,19-21,30H,18H2,1-4H3/b13-10+
InChIKeyXLEGIUMNLZUICH-JLHYYAGUSA-N
MW425.57 g/mol
LogP7.07
Rot. Bonds7

About 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline

6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline (PubChem CID 10342379) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline
PubChem CID10342379
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OC/C=C/c1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C29H31NO2/c1-21(32-18-10-13-22-11-6-5-7-12-22)26-20-29(2,3)30-27-17-16-23(19-25(26)27)24-14-8-9-15-28(24)31-4/h5-17,19-21,30H,18H2,1-4H3/b13-10+
InChIKeyXLEGIUMNLZUICH-JLHYYAGUSA-N
XLogP7.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline?
The IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline (CID 10342379) is 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline?
The canonical SMILES for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(C(C)OC/C=C/c1ccccc1)=CC(C)(C)N2.
What is the InChIKey of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline?
The InChIKey is XLEGIUMNLZUICH-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H31NO2/c1-21(32-18-10-13-22-11-6-5-7-12-22)26-20-29(2,3)30-27-17-16-23(19-25(26)27)24-14-8-9-15-28(24)31-4/h5-17,19-21,30H,18H2,1-4H3/b13-10+.
What are the key properties of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline?
6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline has a molecular weight of 425.57 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-1H-quinoline is sourced from PubChem (CID 10342379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).