5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine

C21H27NO — CID 175545857

IUPAC5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine
SMILESCC(C=Cc1ccccc1)c1ccc(COCC(C)(C)C)cn1
InChIInChI=1S/C21H27NO/c1-17(10-11-18-8-6-5-7-9-18)20-13-12-19(14-22-20)15-23-16-21(2,3)4/h5-14,17H,15-16H2,1-4H3
InChIKeyQKIWLHMTIUQHOO-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.46
Rot. Bonds6

About 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine

5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine (PubChem CID 175545857) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine.

Molecular Properties

Compound Name5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine
PubChem CID175545857
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine
SMILESCC(C=Cc1ccccc1)c1ccc(COCC(C)(C)C)cn1
InChIInChI=1S/C21H27NO/c1-17(10-11-18-8-6-5-7-9-18)20-13-12-19(14-22-20)15-23-16-21(2,3)4/h5-14,17H,15-16H2,1-4H3
InChIKeyQKIWLHMTIUQHOO-UHFFFAOYSA-N
XLogP5.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-2-(4-phenylbut-3-en-2-yl)pyridine
CID 175403144
N-methyl-N-[6-[(E)-4-phenylbut-3-en-2-yl]-3-pyridinyl]benzamide
CID 175403316
5-[(E)-2-phenylethenyl]-2-propan-2-ylpyridine
CID 130219351
2,3-diphenyl-6-(4-phenylbut-3-en-2-yl)pyridine
CID 175403185
(E)-2-ethyl-2-[(4-methoxyphenyl)methoxy]-3-methyl-5-phenylpent-4-enoic acid
CID 102444037
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
1,2-dichloro-4-(2,2-dimethylpropoxymethyl)benzene
CID 21060134
1-(2,2-dimethylpropoxymethyl)-3-methylbenzene
CID 91703784
1-(2-methylpropyl)-4-(3-phenylbut-1-enyl)benzene
CID 162348170
2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid
CID 102444036
[(E)-2-phenylethenyl]silane;trimethoxy-[(E)-4-phenylbut-3-en-2-yl]silane
CID 173039666

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine?
The IUPAC name of 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine (CID 175545857) is 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine.
What is the SMILES notation for 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine?
The canonical SMILES for 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine is CC(C=Cc1ccccc1)c1ccc(COCC(C)(C)C)cn1.
What is the InChIKey of 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine?
The InChIKey is QKIWLHMTIUQHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-17(10-11-18-8-6-5-7-9-18)20-13-12-19(14-22-20)15-23-16-21(2,3)4/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine?
5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine has a molecular weight of 309.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropoxymethyl)-2-(4-phenylbut-3-en-2-yl)pyridine is sourced from PubChem (CID 175545857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).