(Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one

C25H28FNO — CID 144602155

About (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one

(Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one (PubChem CID 144602155) has the molecular formula C25H28FNO and a molecular weight of 377.50 g/mol. Its IUPAC name is (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one
• PubChem CID: 144602155
• Molecular Formula: C25H28FNO
• Molecular Weight: 377.50 g/mol
• Exact Mass: 377.22
• IUPAC Name: (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one
• SMILES: C/C=C(/C(C)=O)N1C=C(C2=C(c3ccc(F)c(C)c3)CC(C)C=C2)C=CC1C
• InChI: InChI=1S/C25H28FNO/c1-6-25(19(5)28)27-15-21(9-8-18(27)4)22-11-7-16(2)13-23(22)20-10-12-24(26)17(3)14-20/h6-12,14-16,18H,13H2,1-5H3/b25-6-
• InChIKey: AVNJNUDLZQAQAX-HGBQSQDTSA-N
• XLogP: 6.12
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.50
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?

The IUPAC name of (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one (CID 144602155) is (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one.

What is the SMILES notation for (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?

The canonical SMILES for (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one is C/C=C(/C(C)=O)N1C=C(C2=C(c3ccc(F)c(C)c3)CC(C)C=C2)C=CC1C.

What is the InChIKey of (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?

The InChIKey is AVNJNUDLZQAQAX-HGBQSQDTSA-N. The full InChI is InChI=1S/C25H28FNO/c1-6-25(19(5)28)27-15-21(9-8-18(27)4)22-11-7-16(2)13-23(22)20-10-12-24(26)17(3)14-20/h6-12,14-16,18H,13H2,1-5H3/b25-6-.

What are the key properties of (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?

(Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one has a molecular weight of 377.50 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one is sourced from PubChem (CID 144602155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).