1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol

C26H32N2O4 — CID 67489285

IUPAC1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol
SMILESC=C(O)c1ccc(NC(=C)c2cc(OCC=C3CCCC3)cc(O[C@@H](C)COC)c2)nc1
InChIInChI=1S/C26H32N2O4/c1-18(17-30-4)32-25-14-23(13-24(15-25)31-12-11-21-7-5-6-8-21)19(2)28-26-10-9-22(16-27-26)20(3)29/h9-11,13-16,18,29H,2-3,5-8,12,17H2,1,4H3,(H,27,28)/t18-/m0/s1
InChIKeyZDNHVTVJYSNMFL-SFHVURJKSA-N
MW436.55 g/mol
LogP5.99
Rot. Bonds11

About 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol

1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol (PubChem CID 67489285) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol.

Molecular Properties

Compound Name1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol
PubChem CID67489285
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol
SMILESC=C(O)c1ccc(NC(=C)c2cc(OCC=C3CCCC3)cc(O[C@@H](C)COC)c2)nc1
InChIInChI=1S/C26H32N2O4/c1-18(17-30-4)32-25-14-23(13-24(15-25)31-12-11-21-7-5-6-8-21)19(2)28-26-10-9-22(16-27-26)20(3)29/h9-11,13-16,18,29H,2-3,5-8,12,17H2,1,4H3,(H,27,28)/t18-/m0/s1
InChIKeyZDNHVTVJYSNMFL-SFHVURJKSA-N
XLogP5.99
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol?
The IUPAC name of 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol (CID 67489285) is 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol.
What is the SMILES notation for 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol?
The canonical SMILES for 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol is C=C(O)c1ccc(NC(=C)c2cc(OCC=C3CCCC3)cc(O[C@@H](C)COC)c2)nc1.
What is the InChIKey of 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol?
The InChIKey is ZDNHVTVJYSNMFL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18(17-30-4)32-25-14-23(13-24(15-25)31-12-11-21-7-5-6-8-21)19(2)28-26-10-9-22(16-27-26)20(3)29/h9-11,13-16,18,29H,2-3,5-8,12,17H2,1,4H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol?
1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol has a molecular weight of 436.55 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol is sourced from PubChem (CID 67489285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).