[5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol

C22H29NO — CID 22004914

IUPAC[5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1
InChIInChI=1S/C22H29NO/c1-6-7-13-18-20(17-11-9-8-10-12-17)19(14-24)22(16(4)5)23-21(18)15(2)3/h7-13,15-16,24H,6,14H2,1-5H3/b13-7+
InChIKeyDCDDRTFOSDNAQA-NTUHNPAUSA-N
MW323.48 g/mol
LogP5.91
Rot. Bonds6

About [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol

[5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol (PubChem CID 22004914) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
PubChem CID22004914
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name[5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1
InChIInChI=1S/C22H29NO/c1-6-7-13-18-20(17-11-9-8-10-12-17)19(14-24)22(16(4)5)23-21(18)15(2)3/h7-13,15-16,24H,6,14H2,1-5H3/b13-7+
InChIKeyDCDDRTFOSDNAQA-NTUHNPAUSA-N
XLogP5.91
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The IUPAC name of [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol (CID 22004914) is [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol.
What is the SMILES notation for [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The canonical SMILES for [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol is CC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1.
What is the InChIKey of [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The InChIKey is DCDDRTFOSDNAQA-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H29NO/c1-6-7-13-18-20(17-11-9-8-10-12-17)19(14-24)22(16(4)5)23-21(18)15(2)3/h7-13,15-16,24H,6,14H2,1-5H3/b13-7+.
What are the key properties of [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
[5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol has a molecular weight of 323.48 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 22004914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).