(E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal

C16H15NO — CID 173284954

IUPAC(E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal
SMILESCC(c1ccccn1)c1ccccc1/C=C/C=O
InChIInChI=1S/C16H15NO/c1-13(16-10-4-5-11-17-16)15-9-3-2-7-14(15)8-6-12-18/h2-13H,1H3/b8-6+
InChIKeyXIWRIOXYUFIGQP-SOFGYWHQSA-N
MW237.30 g/mol
LogP3.45
Rot. Bonds4

About (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal

(E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal (PubChem CID 173284954) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal
PubChem CID173284954
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name(E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal
SMILESCC(c1ccccn1)c1ccccc1/C=C/C=O
InChIInChI=1S/C16H15NO/c1-13(16-10-4-5-11-17-16)15-9-3-2-7-14(15)8-6-12-18/h2-13H,1H3/b8-6+
InChIKeyXIWRIOXYUFIGQP-SOFGYWHQSA-N
XLogP3.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(1-phenylethyl)pyridine
CID 143899083
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CID 144961155
3-quinolin-8-ylprop-2-enal
CID 73158990
3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-yn-1-amine
CID 130449218
(2E)-5-pyridin-2-ylpenta-2,4-dienal
CID 87959329
(1R)-1-pyridin-2-ylethanesulfonamide
CID 94347246
3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459390
(E)-3-[2-(1-aminoethoxy)phenyl]prop-2-enal
CID 173269741
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
2-bromo-2-pyridin-2-ylacetaldehyde
CID 87123192

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal (CID 173284954) is (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal is CC(c1ccccn1)c1ccccc1/C=C/C=O.
What is the InChIKey of (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal?
The InChIKey is XIWRIOXYUFIGQP-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H15NO/c1-13(16-10-4-5-11-17-16)15-9-3-2-7-14(15)8-6-12-18/h2-13H,1H3/b8-6+.
What are the key properties of (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal?
(E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal has a molecular weight of 237.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-pyridin-2-ylethyl)phenyl]prop-2-enal is sourced from PubChem (CID 173284954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).