ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one

C28H40N2O2 — CID 145200178

About ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one

ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one (PubChem CID 145200178) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one
• PubChem CID: 145200178
• Molecular Formula: C28H40N2O2
• Molecular Weight: 436.64 g/mol
• Exact Mass: 436.31
• IUPAC Name: ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one
• SMILES: CC.CCCN1CC=C(C2=CN(C(=O)/C=C(\C)c3ccc(OC)c(C)c3)C(C)C=C2)CC1
• InChI: InChI=1S/C26H34N2O2.C2H6/c1-6-13-27-14-11-22(12-15-27)24-8-7-21(4)28(18-24)26(29)17-19(2)23-9-10-25(30-5)20(3)16-23;1-2/h7-11,16-18,21H,6,12-15H2,1-5H3;1-2H3/b19-17+
• InChIKey: XUTZJFLCPNBEKQ-ZJSKVYKZSA-N
• XLogP: 6.15
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one?

The IUPAC name of ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one (CID 145200178) is ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one.

What is the SMILES notation for ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one?

The canonical SMILES for ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one is CC.CCCN1CC=C(C2=CN(C(=O)/C=C(\C)c3ccc(OC)c(C)c3)C(C)C=C2)CC1.

What is the InChIKey of ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one?

The InChIKey is XUTZJFLCPNBEKQ-ZJSKVYKZSA-N. The full InChI is InChI=1S/C26H34N2O2.C2H6/c1-6-13-27-14-11-22(12-15-27)24-8-7-21(4)28(18-24)26(29)17-19(2)23-9-10-25(30-5)20(3)16-23;1-2/h7-11,16-18,21H,6,12-15H2,1-5H3;1-2H3/b19-17+;.

What are the key properties of ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one?

ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one has a molecular weight of 436.64 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one is sourced from PubChem (CID 145200178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).