2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid

C29H26ClNO5 — CID 142768415

About 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid

2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid (PubChem CID 142768415) has the molecular formula C29H26ClNO5 and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid
• PubChem CID: 142768415
• Molecular Formula: C29H26ClNO5
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid
• SMILES: [2H]C([2H])([2H])Oc1ccc(OC[C@H](OCC)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c(C(=O)O)c1
• InChI: InChI=1S/C29H26ClNO5/c1-3-35-28(18-36-27-14-13-24(34-2)17-25(27)29(32)33)21-6-4-5-19(15-21)7-11-23-12-9-20-8-10-22(30)16-26(20)31-23/h4-17,28H,3,18H2,1-2H3,(H,32,33)/b11-7+/t28-/m0/s1/i2D3
• InChIKey: XNAGODIZTITVDJ-XVEMKIGTSA-N
• XLogP: 6.92
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid?

The IUPAC name of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid (CID 142768415) is 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid.

What is the SMILES notation for 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid?

The canonical SMILES for 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid is [2H]C([2H])([2H])Oc1ccc(OC[C@H](OCC)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c(C(=O)O)c1.

What is the InChIKey of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid?

The InChIKey is XNAGODIZTITVDJ-XVEMKIGTSA-N. The full InChI is InChI=1S/C29H26ClNO5/c1-3-35-28(18-36-27-14-13-24(34-2)17-25(27)29(32)33)21-6-4-5-19(15-21)7-11-23-12-9-20-8-10-22(30)16-26(20)31-23/h4-17,28H,3,18H2,1-2H3,(H,32,33)/b11-7+/t28-/m0/s1/i2D3.

What are the key properties of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid?

2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid has a molecular weight of 507.00 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid is sourced from PubChem (CID 142768415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).