2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid

C33H26ClN3O3 — CID 142768256

About 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid

2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid (PubChem CID 142768256) has the molecular formula C33H26ClN3O3 and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid
• PubChem CID: 142768256
• Molecular Formula: C33H26ClN3O3
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid
• SMILES: O=C(NC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1cccnc1
• InChI: InChI=1S/C33H26ClN3O3/c34-27-14-11-24-12-16-28(36-31(24)20-27)15-10-22-5-3-7-25(19-22)30(37-32(38)26-8-4-18-35-21-26)17-13-23-6-1-2-9-29(23)33(39)40/h1-12,14-16,18-21,30H,13,17H2,(H,37,38)(H,39,40)/b15-10+
• InChIKey: QVWXUVJADGWWPR-XNTDXEJSSA-N
• XLogP: 7.26
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid?

The IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid (CID 142768256) is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid.

What is the SMILES notation for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid?

The canonical SMILES for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid is O=C(NC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1cccnc1.

What is the InChIKey of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid?

The InChIKey is QVWXUVJADGWWPR-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H26ClN3O3/c34-27-14-11-24-12-16-28(36-31(24)20-27)15-10-22-5-3-7-25(19-22)30(37-32(38)26-8-4-18-35-21-26)17-13-23-6-1-2-9-29(23)33(39)40/h1-12,14-16,18-21,30H,13,17H2,(H,37,38)(H,39,40)/b15-10+.

What are the key properties of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid?

2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid has a molecular weight of 548.04 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(pyridine-3-carbonylamino)propyl]benzoic acid is sourced from PubChem (CID 142768256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).