3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C27H30N2O4 — CID 148965854

About 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 148965854) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 148965854
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CCCOc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CCc2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C27H30N2O4/c1-3-15-32-23-9-6-21(7-10-23)29(2)22-8-11-24-19(13-16-33-26(24)17-22)4-5-20-18-28-14-12-25(20)27(30)31/h6-12,14,17-19H,3-5,13,15-16H2,1-2H3,(H,30,31)/t19-/m1/s1
• InChIKey: PSUXEQXVRZWGLK-LJQANCHMSA-N
• XLogP: 5.84
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 148965854) is 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is CCCOc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CCc2cnccc2C(=O)O)cc1.

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

The InChIKey is PSUXEQXVRZWGLK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-15-32-23-9-6-21(7-10-23)29(2)22-8-11-24-19(13-16-33-26(24)17-22)4-5-20-18-28-14-12-25(20)27(30)31/h6-12,14,17-19H,3-5,13,15-16H2,1-2H3,(H,30,31)/t19-/m1/s1.

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

3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 148965854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).