2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid

C29H25F2NO5 — CID 118296514

About 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid

2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid (PubChem CID 118296514) has the molecular formula C29H25F2NO5 and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid
• PubChem CID: 118296514
• Molecular Formula: C29H25F2NO5
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid
• SMILES: CCOC(COc1ccc(OC)cc1C(=O)O)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1
• InChI: InChI=1S/C29H25F2NO5/c1-3-36-28(17-37-27-12-11-22(35-2)15-23(27)29(33)34)20-6-4-5-18(13-20)7-9-21-10-8-19-14-24(30)25(31)16-26(19)32-21/h4-16,28H,3,17H2,1-2H3,(H,33,34)/b9-7+
• InChIKey: CFGRSWDPDOEEHN-VQHVLOKHSA-N
• XLogP: 6.55
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid?

The IUPAC name of 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid (CID 118296514) is 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid?

The canonical SMILES for 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid is CCOC(COc1ccc(OC)cc1C(=O)O)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1.

What is the InChIKey of 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid?

The InChIKey is CFGRSWDPDOEEHN-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H25F2NO5/c1-3-36-28(17-37-27-12-11-22(35-2)15-23(27)29(33)34)20-6-4-5-18(13-20)7-9-21-10-8-19-14-24(30)25(31)16-26(19)32-21/h4-16,28H,3,17H2,1-2H3,(H,33,34)/b9-7+.

What are the key properties of 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid?

2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid has a molecular weight of 505.52 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 118296514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).