2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol

C28H27FN2O6 — CID 166146720

About 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol

2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol (PubChem CID 166146720) has the molecular formula C28H27FN2O6 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol.

Molecular Properties

• Compound Name: 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol
• PubChem CID: 166146720
• Molecular Formula: C28H27FN2O6
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol
• SMILES: CF.CO.Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cccc4ocnc34)cc(=O)c2c1
• InChI: InChI=1S/C26H20N2O5.CH3F.CH4O/c1-14-10-18(15(2)28-20-8-4-3-6-16(20)26(30)31)25-19(11-14)21(29)12-23(33-25)17-7-5-9-22-24(17)27-13-32-22;2*1-2/h3-13,15,28H,1-2H3,(H,30,31);1H3;2H,1H3
• InChIKey: BUEWLLLHZMSMHR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol?

The IUPAC name of 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol (CID 166146720) is 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol.

What is the SMILES notation for 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol?

The canonical SMILES for 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol is CF.CO.Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cccc4ocnc34)cc(=O)c2c1.

What is the InChIKey of 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol?

The InChIKey is BUEWLLLHZMSMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5.CH3F.CH4O/c1-14-10-18(15(2)28-20-8-4-3-6-16(20)26(30)31)25-19(11-14)21(29)12-23(33-25)17-7-5-9-22-24(17)27-13-32-22;2*1-2/h3-13,15,28H,1-2H3,(H,30,31);1H3;2H,1H3.

What are the key properties of 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol?

2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol has a molecular weight of 506.53 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol is sourced from PubChem (CID 166146720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).