3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C24H22FNO4 — CID 147449382

About 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147449382) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147449382
• Molecular Formula: C24H22FNO4
• Molecular Weight: 407.44 g/mol
• Exact Mass: 407.15
• IUPAC Name: 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: COc1ccc(F)cc1-c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C24H22FNO4/c1-29-22-7-5-18(25)13-21(22)16-4-6-19-15(9-11-30-23(19)12-16)2-3-17-14-26-10-8-20(17)24(27)28/h4-8,10,12-15H,2-3,9,11H2,1H3,(H,27,28)/t15-/m1/s1
• InChIKey: DXTNCQDRJSADKQ-OAHLLOKOSA-N
• XLogP: 5.09
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 147449382) is 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is COc1ccc(F)cc1-c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is DXTNCQDRJSADKQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-29-22-7-5-18(25)13-21(22)16-4-6-19-15(9-11-30-23(19)12-16)2-3-17-14-26-10-8-20(17)24(27)28/h4-8,10,12-15H,2-3,9,11H2,1H3,(H,27,28)/t15-/m1/s1.

What are the key properties of 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 407.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147449382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).