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

C24H20N2O3 — CID 157425001

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

3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 157425001) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 157425001
• Molecular Formula: C24H20N2O3
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.15
• IUPAC Name: 3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: N#Cc1cccc(-c2ccc3c(c2)OCC[C@@H]3CCc2cnccc2C(=O)O)c1
• InChI: InChI=1S/C24H20N2O3/c25-14-16-2-1-3-18(12-16)19-6-7-21-17(9-11-29-23(21)13-19)4-5-20-15-26-10-8-22(20)24(27)28/h1-3,6-8,10,12-13,15,17H,4-5,9,11H2,(H,27,28)/t17-/m0/s1
• InChIKey: BPVYQZZWGFSWMO-KRWDZBQOSA-N
• XLogP: 4.82
• TPSA: 83.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 157425001) is 3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is N#Cc1cccc(-c2ccc3c(c2)OCC[C@@H]3CCc2cnccc2C(=O)O)c1.

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

The InChIKey is BPVYQZZWGFSWMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20N2O3/c25-14-16-2-1-3-18(12-16)19-6-7-21-17(9-11-29-23(21)13-19)4-5-20-15-26-10-8-22(20)24(27)28/h1-3,6-8,10,12-13,15,17H,4-5,9,11H2,(H,27,28)/t17-/m0/s1.

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

3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157425001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).