2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline

C36H41NO3 — CID 143613040

IUPAC2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline
SMILESCO[C@@H](CCc1ccccc1C(C)(C)OC1CCCCO1)c1cccc(/C=C/c2ccc3ccc(C)cc3n2)c1
InChIInChI=1S/C36H41NO3/c1-26-15-17-29-18-21-31(37-33(29)24-26)20-16-27-10-9-12-30(25-27)34(38-4)22-19-28-11-5-6-13-32(28)36(2,3)40-35-14-7-8-23-39-35/h5-6,9-13,15-18,20-21,24-25,34-35H,7-8,14,19,22-23H2,1-4H3/b20-16+/t34-,35?/m0/s1
InChIKeyJFGQXOOIWIYKAT-XFBQUPAWSA-N
MW535.73 g/mol
LogP8.81
Rot. Bonds10

About 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline

2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline (PubChem CID 143613040) has the molecular formula C36H41NO3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline.

Molecular Properties

Compound Name2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline
PubChem CID143613040
Molecular FormulaC36H41NO3
Molecular Weight535.73 g/mol
Exact Mass535.31
IUPAC Name2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline
SMILESCO[C@@H](CCc1ccccc1C(C)(C)OC1CCCCO1)c1cccc(/C=C/c2ccc3ccc(C)cc3n2)c1
InChIInChI=1S/C36H41NO3/c1-26-15-17-29-18-21-31(37-33(29)24-26)20-16-27-10-9-12-30(25-27)34(38-4)22-19-28-11-5-6-13-32(28)36(2,3)40-35-14-7-8-23-39-35/h5-6,9-13,15-18,20-21,24-25,34-35H,7-8,14,19,22-23H2,1-4H3/b20-16+/t34-,35?/m0/s1
InChIKeyJFGQXOOIWIYKAT-XFBQUPAWSA-N
XLogP8.81
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline?
The IUPAC name of 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline (CID 143613040) is 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline.
What is the SMILES notation for 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline?
The canonical SMILES for 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline is CO[C@@H](CCc1ccccc1C(C)(C)OC1CCCCO1)c1cccc(/C=C/c2ccc3ccc(C)cc3n2)c1.
What is the InChIKey of 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline?
The InChIKey is JFGQXOOIWIYKAT-XFBQUPAWSA-N. The full InChI is InChI=1S/C36H41NO3/c1-26-15-17-29-18-21-31(37-33(29)24-26)20-16-27-10-9-12-30(25-27)34(38-4)22-19-28-11-5-6-13-32(28)36(2,3)40-35-14-7-8-23-39-35/h5-6,9-13,15-18,20-21,24-25,34-35H,7-8,14,19,22-23H2,1-4H3/b20-16+/t34-,35?/m0/s1.
What are the key properties of 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline?
2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline has a molecular weight of 535.73 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[(1S)-1-methoxy-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]-7-methylquinoline is sourced from PubChem (CID 143613040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).