(2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal

C18H19NO2 — CID 146162226

IUPAC(2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal
SMILESC=C[C@@H](c1ccc(OC)nc1)[C@](C)(C=O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-4-16(14-10-11-17(21-3)19-12-14)18(2,13-20)15-8-6-5-7-9-15/h4-13,16H,1H2,2-3H3/t16-,18+/m0/s1
InChIKeyLXLVARVYYSZDFM-FUHWJXTLSA-N
MW281.36 g/mol
LogP3.52
Rot. Bonds6

About (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal

(2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal (PubChem CID 146162226) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal.

Molecular Properties

Compound Name(2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal
PubChem CID146162226
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal
SMILESC=C[C@@H](c1ccc(OC)nc1)[C@](C)(C=O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-4-16(14-10-11-17(21-3)19-12-14)18(2,13-20)15-8-6-5-7-9-15/h4-13,16H,1H2,2-3H3/t16-,18+/m0/s1
InChIKeyLXLVARVYYSZDFM-FUHWJXTLSA-N
XLogP3.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol
CID 166443721
(6-methoxy-3-pyridinyl)-diphenylmethanol
CID 141319613
3-hydroxy-3-(6-methoxy-3-pyridinyl)-2,2-dimethylpropanoic acid
CID 114938478
(S)-(6-methoxy-3-pyridinyl)-phenylmethanol
CID 101469582
(E,2R,3R)-2-methyl-2,3,5-triphenylpent-4-enal
CID 100913808
5-tert-butyl-2-(6-methoxy-3-pyridinyl)pyridine
CID 89491323
(2S)-2-(4-methoxyphenyl)-2-methyl-3,3-diphenylpropanal
CID 135005803
(2S)-2-amino-3-(6-methoxy-3-pyridinyl)-3-phenylpropanamide
CID 144781663
1-(6-methoxy-3-pyridinyl)-2-methylpropane-1,2-diol
CID 58380617
(1R)-1-(6-methoxy-3-pyridinyl)but-3-en-1-amine
CID 171203601
methyl 2-(6-methoxy-3-pyridinyl)-2-methylpropanoate
CID 150017667
bis(6-methoxy-3-pyridinyl)methanol;ethane
CID 145185177

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal?
The IUPAC name of (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal (CID 146162226) is (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal.
What is the SMILES notation for (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal?
The canonical SMILES for (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal is C=C[C@@H](c1ccc(OC)nc1)[C@](C)(C=O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal?
The InChIKey is LXLVARVYYSZDFM-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H19NO2/c1-4-16(14-10-11-17(21-3)19-12-14)18(2,13-20)15-8-6-5-7-9-15/h4-13,16H,1H2,2-3H3/t16-,18+/m0/s1.
What are the key properties of (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal?
(2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal has a molecular weight of 281.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(6-methoxy-3-pyridinyl)-2-methyl-2-phenylpent-4-enal is sourced from PubChem (CID 146162226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).