methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol

C26H30N2O4 — CID 170792666

IUPACmethanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol
SMILESCC(O)c1nccn1CC#Cc1ccc(-c2ccc(O[C@H]3CCCOC3)cc2)cc1.CO
InChIInChI=1S/C25H26N2O3.CH4O/c1-19(28)25-26-14-16-27(25)15-2-4-20-6-8-21(9-7-20)22-10-12-23(13-11-22)30-24-5-3-17-29-18-24;1-2/h6-14,16,19,24,28H,3,5,15,17-18H2,1H3;2H,1H3/t19?,24-;/m0./s1
InChIKeyYKSJOBITUKBNQT-OBTILOAQSA-N
MW434.54 g/mol
LogP3.82
Rot. Bonds5

About methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol

methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol (PubChem CID 170792666) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Namemethanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol
PubChem CID170792666
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namemethanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol
SMILESCC(O)c1nccn1CC#Cc1ccc(-c2ccc(O[C@H]3CCCOC3)cc2)cc1.CO
InChIInChI=1S/C25H26N2O3.CH4O/c1-19(28)25-26-14-16-27(25)15-2-4-20-6-8-21(9-7-20)22-10-12-23(13-11-22)30-24-5-3-17-29-18-24;1-2/h6-14,16,19,24,28H,3,5,15,17-18H2,1H3;2H,1H3/t19?,24-;/m0./s1
InChIKeyYKSJOBITUKBNQT-OBTILOAQSA-N
XLogP3.82
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol?
The IUPAC name of methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol (CID 170792666) is methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol.
What is the SMILES notation for methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol?
The canonical SMILES for methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol is CC(O)c1nccn1CC#Cc1ccc(-c2ccc(O[C@H]3CCCOC3)cc2)cc1.CO.
What is the InChIKey of methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol?
The InChIKey is YKSJOBITUKBNQT-OBTILOAQSA-N. The full InChI is InChI=1S/C25H26N2O3.CH4O/c1-19(28)25-26-14-16-27(25)15-2-4-20-6-8-21(9-7-20)22-10-12-23(13-11-22)30-24-5-3-17-29-18-24;1-2/h6-14,16,19,24,28H,3,5,15,17-18H2,1H3;2H,1H3/t19?,24-;/m0./s1.
What are the key properties of methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol?
methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol has a molecular weight of 434.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-[1-[3-[4-[4-[(3S)-oxan-3-yl]oxyphenyl]phenyl]prop-2-ynyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 170792666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).