(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane

C23H30FNO2 — CID 163402136

IUPAC(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C=O)CC1.CC1CC[C@H](C)OC1
InChIInChI=1S/C16H16FNO.C7H14O/c1-3-12-9-10-18(11-19)16(15(12)4-2)13-5-7-14(17)8-6-13;1-6-3-4-7(2)8-5-6/h3-8,11,16H,1-2,9-10H2;6-7H,3-5H2,1-2H3/t16-;6?,7-/m00/s1
InChIKeyZOGCWEONPNYJQN-WZAYXTHMSA-N
MW371.50 g/mol
LogP5.22
Rot. Bonds4

About (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane

(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane (PubChem CID 163402136) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane.

Molecular Properties

Compound Name(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane
PubChem CID163402136
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C=O)CC1.CC1CC[C@H](C)OC1
InChIInChI=1S/C16H16FNO.C7H14O/c1-3-12-9-10-18(11-19)16(15(12)4-2)13-5-7-14(17)8-6-13;1-6-3-4-7(2)8-5-6/h3-8,11,16H,1-2,9-10H2;6-7H,3-5H2,1-2H3/t16-;6?,7-/m00/s1
InChIKeyZOGCWEONPNYJQN-WZAYXTHMSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane?
The IUPAC name of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane (CID 163402136) is (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane.
What is the SMILES notation for (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane?
The canonical SMILES for (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane is C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C=O)CC1.CC1CC[C@H](C)OC1.
What is the InChIKey of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane?
The InChIKey is ZOGCWEONPNYJQN-WZAYXTHMSA-N. The full InChI is InChI=1S/C16H16FNO.C7H14O/c1-3-12-9-10-18(11-19)16(15(12)4-2)13-5-7-14(17)8-6-13;1-6-3-4-7(2)8-5-6/h3-8,11,16H,1-2,9-10H2;6-7H,3-5H2,1-2H3/t16-;6?,7-/m00/s1.
What are the key properties of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane?
(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane has a molecular weight of 371.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(2S)-2,5-dimethyloxane is sourced from PubChem (CID 163402136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).