2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid

C30H28ClNO4 — CID 142768351

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

2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid (PubChem CID 142768351) has the molecular formula C30H28ClNO4 and a molecular weight of 502.01 g/mol. Its IUPAC name is 2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid
• PubChem CID: 142768351
• Molecular Formula: C30H28ClNO4
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid
• SMILES: CCCCOC(COc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C30H28ClNO4/c1-2-3-17-35-29(20-36-28-10-5-4-9-26(28)30(33)34)23-8-6-7-21(18-23)11-15-25-16-13-22-12-14-24(31)19-27(22)32-25/h4-16,18-19,29H,2-3,17,20H2,1H3,(H,33,34)/b15-11+
• InChIKey: JSCFHXKWLBZCIA-RVDMUPIBSA-N
• XLogP: 7.69
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid (CID 142768351) is 2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid.

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

The canonical SMILES for 2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid is CCCCOC(COc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

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

The InChIKey is JSCFHXKWLBZCIA-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H28ClNO4/c1-2-3-17-35-29(20-36-28-10-5-4-9-26(28)30(33)34)23-8-6-7-21(18-23)11-15-25-16-13-22-12-14-24(31)19-27(22)32-25/h4-16,18-19,29H,2-3,17,20H2,1H3,(H,33,34)/b15-11+.

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

2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid has a molecular weight of 502.01 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid is sourced from PubChem (CID 142768351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).