1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C56H51F4N3O10 — CID 158649487

About 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 158649487) has the molecular formula C56H51F4N3O10 and a molecular weight of 1002.03 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 158649487
• Molecular Formula: C56H51F4N3O10
• Molecular Weight: 1002.03 g/mol
• Exact Mass: 1001.35
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H16F3NO3.C19H19NO4.C18H16FNO3/c20-19(21,22)14-4-1-9-23-18(14)16(25)7-6-15(24)12-5-8-17-13(11-12)3-2-10-26-17;1-23-18-5-2-10-20-19(18)16(22)8-7-15(21)13-6-9-17-14(12-13)4-3-11-24-17;19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17/h1,4-5,8-9,11H,2-3,6-7,10H2;2,5-6,9-10,12H,3-4,7-8,11H2,1H3;1,4-5,8-9,11H,2-3,6-7,10H2
• InChIKey: IBJHWHUYGIAGAR-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 178.01 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.03
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 158649487) is 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)CCCO2.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is IBJHWHUYGIAGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3.C19H19NO4.C18H16FNO3/c20-19(21,22)14-4-1-9-23-18(14)16(25)7-6-15(24)12-5-8-17-13(11-12)3-2-10-26-17;1-23-18-5-2-10-20-19(18)16(22)8-7-15(21)13-6-9-17-14(12-13)4-3-11-24-17;19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17/h1,4-5,8-9,11H,2-3,6-7,10H2;2,5-6,9-10,12H,3-4,7-8,11H2,1H3;1,4-5,8-9,11H,2-3,6-7,10H2.

What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 1002.03 g/mol, XLogP of 10.92, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 158649487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).