1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane

C41H38F3N3O2 — CID 144611338

About 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane

1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane (PubChem CID 144611338) has the molecular formula C41H38F3N3O2 and a molecular weight of 661.77 g/mol. Its IUPAC name is 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane.

Molecular Properties

• Compound Name: 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane
• PubChem CID: 144611338
• Molecular Formula: C41H38F3N3O2
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.29
• IUPAC Name: 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane
• SMILES: C=CC(=C)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C.CCCC
• InChI: InChI=1S/C37H28F3N3O2.C4H10/c1-4-24(3)42-34-20-30(15-8-23(34)2)43-35(44)17-14-28-21-41-33-16-13-27(18-32(33)36(28)43)26-11-9-25(10-12-26)22-45-31-7-5-6-29(19-31)37(38,39)40;1-3-4-2/h4-21,42H,1,3,22H2,2H3;3-4H2,1-2H3
• InChIKey: BPYIKVOFNLAYPY-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane?

The IUPAC name of 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane (CID 144611338) is 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane.

What is the SMILES notation for 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane?

The canonical SMILES for 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane is C=CC(=C)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C.CCCC.

What is the InChIKey of 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane?

The InChIKey is BPYIKVOFNLAYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3N3O2.C4H10/c1-4-24(3)42-34-20-30(15-8-23(34)2)43-35(44)17-14-28-21-41-33-16-13-27(18-32(33)36(28)43)26-11-9-25(10-12-26)22-45-31-7-5-6-29(19-31)37(38,39)40;1-3-4-2/h4-21,42H,1,3,22H2,2H3;3-4H2,1-2H3.

What are the key properties of 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane?

1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane has a molecular weight of 661.77 g/mol, XLogP of 11.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane is sourced from PubChem (CID 144611338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).