2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol

C18H22N2O2 — CID 22942857

IUPAC2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol
SMILESCN1C=CC(=CC2C(O)C(C=C3C=CN(C)C=C3)C2O)C=C1
InChIInChI=1S/C18H22N2O2/c1-19-7-3-13(4-8-19)11-15-17(21)16(18(15)22)12-14-5-9-20(2)10-6-14/h3-12,15-18,21-22H,1-2H3
InChIKeyHQPIGMNSGHSVTB-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.75
Rot. Bonds2

About 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol

2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol (PubChem CID 22942857) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol
PubChem CID22942857
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol
SMILESCN1C=CC(=CC2C(O)C(C=C3C=CN(C)C=C3)C2O)C=C1
InChIInChI=1S/C18H22N2O2/c1-19-7-3-13(4-8-19)11-15-17(21)16(18(15)22)12-14-5-9-20(2)10-6-14/h3-12,15-18,21-22H,1-2H3
InChIKeyHQPIGMNSGHSVTB-UHFFFAOYSA-N
XLogP1.75
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol (CID 22942857) is 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol is CN1C=CC(=CC2C(O)C(C=C3C=CN(C)C=C3)C2O)C=C1.
What is the InChIKey of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
The InChIKey is HQPIGMNSGHSVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-19-7-3-13(4-8-19)11-15-17(21)16(18(15)22)12-14-5-9-20(2)10-6-14/h3-12,15-18,21-22H,1-2H3.
What are the key properties of 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol has a molecular weight of 298.39 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(1-methyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 22942857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).