3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C24H23NO3 — CID 153106852

About 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 153106852) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 153106852
• Molecular Formula: C24H23NO3
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.17
• IUPAC Name: 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: Cc1ccc(-c2ccc3c(c2)OCC[C@@H]3CCc2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C24H23NO3/c1-16-2-4-17(5-3-16)19-8-9-21-18(11-13-28-23(21)14-19)6-7-20-15-25-12-10-22(20)24(26)27/h2-5,8-10,12,14-15,18H,6-7,11,13H2,1H3,(H,26,27)/t18-/m0/s1
• InChIKey: VSDSNESNRGHKMS-SFHVURJKSA-N
• XLogP: 5.25
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 153106852) is 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is Cc1ccc(-c2ccc3c(c2)OCC[C@@H]3CCc2cnccc2C(=O)O)cc1.

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

The InChIKey is VSDSNESNRGHKMS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23NO3/c1-16-2-4-17(5-3-16)19-8-9-21-18(11-13-28-23(21)14-19)6-7-20-15-25-12-10-22(20)24(26)27/h2-5,8-10,12,14-15,18H,6-7,11,13H2,1H3,(H,26,27)/t18-/m0/s1.

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

3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 153106852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).