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

C23H20ClNO3 — CID 147272814

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

3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147272814) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147272814
• Molecular Formula: C23H20ClNO3
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.11
• IUPAC Name: 3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccc(Cl)cc3)ccc21
• InChI: InChI=1S/C23H20ClNO3/c24-19-6-3-15(4-7-19)17-5-8-20-16(10-12-28-22(20)13-17)1-2-18-14-25-11-9-21(18)23(26)27/h3-9,11,13-14,16H,1-2,10,12H2,(H,26,27)/t16-/m0/s1
• InChIKey: CQTUDSTXPZVCEF-INIZCTEOSA-N
• XLogP: 5.60
• 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	393.87
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 147272814) is 3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccc(Cl)cc3)ccc21.

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

The InChIKey is CQTUDSTXPZVCEF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClNO3/c24-19-6-3-15(4-7-19)17-5-8-20-16(10-12-28-22(20)13-17)1-2-18-14-25-11-9-21(18)23(26)27/h3-9,11,13-14,16H,1-2,10,12H2,(H,26,27)/t16-/m0/s1.

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

3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 5.60, 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-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147272814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).