2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid

C30H24ClNO5 — CID 142768296

About 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid

2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid (PubChem CID 142768296) has the molecular formula C30H24ClNO5 and a molecular weight of 513.98 g/mol. Its IUPAC name is 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid
• PubChem CID: 142768296
• Molecular Formula: C30H24ClNO5
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.13
• IUPAC Name: 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid
• SMILES: C#CCO[C@@H](COc1ccc(OC)cc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C30H24ClNO5/c1-3-15-36-29(19-37-28-14-13-25(35-2)18-26(28)30(33)34)22-6-4-5-20(16-22)7-11-24-12-9-21-8-10-23(31)17-27(21)32-24/h1,4-14,16-18,29H,15,19H2,2H3,(H,33,34)/b11-7+/t29-/m0/s1
• InChIKey: WCPGTGIYURXDDY-CMTPBHGOSA-N
• XLogP: 6.54
• 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	513.98
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid?

The IUPAC name of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid (CID 142768296) is 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid?

The canonical SMILES for 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid is C#CCO[C@@H](COc1ccc(OC)cc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid?

The InChIKey is WCPGTGIYURXDDY-CMTPBHGOSA-N. The full InChI is InChI=1S/C30H24ClNO5/c1-3-15-36-29(19-37-28-14-13-25(35-2)18-26(28)30(33)34)22-6-4-5-20(16-22)7-11-24-12-9-21-8-10-23(31)17-27(21)32-24/h1,4-14,16-18,29H,15,19H2,2H3,(H,33,34)/b11-7+/t29-/m0/s1.

What are the key properties of 2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid?

2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid has a molecular weight of 513.98 g/mol, XLogP of 6.54, 10 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-prop-2-ynoxyethoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 142768296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).