2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid

C27H21ClINO2 — CID 69465927

About 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid

2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid (PubChem CID 69465927) has the molecular formula C27H21ClINO2 and a molecular weight of 553.83 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid
• PubChem CID: 69465927
• Molecular Formula: C27H21ClINO2
• Molecular Weight: 553.83 g/mol
• Exact Mass: 553.03
• IUPAC Name: 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid
• SMILES: O=C(O)c1ccccc1CC[C@H](I)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C27H21ClINO2/c28-22-12-9-20-10-14-23(30-26(20)17-22)13-8-18-4-3-6-21(16-18)25(29)15-11-19-5-1-2-7-24(19)27(31)32/h1-10,12-14,16-17,25H,11,15H2,(H,31,32)/b13-8+/t25-/m0/s1
• InChIKey: XAZPLAYVOOLCAI-UJZCAVEWSA-N
• XLogP: 7.87
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.83
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid (CID 69465927) is 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid.

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

The canonical SMILES for 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid is O=C(O)c1ccccc1CC[C@H](I)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

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

The InChIKey is XAZPLAYVOOLCAI-UJZCAVEWSA-N. The full InChI is InChI=1S/C27H21ClINO2/c28-22-12-9-20-10-14-23(30-26(20)17-22)13-8-18-4-3-6-21(16-18)25(29)15-11-19-5-1-2-7-24(19)27(31)32/h1-10,12-14,16-17,25H,11,15H2,(H,31,32)/b13-8+/t25-/m0/s1.

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

2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid has a molecular weight of 553.83 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid is sourced from PubChem (CID 69465927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).