2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid

C29H29Cl2FN2O4 — CID 22469564

About 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid

2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid (PubChem CID 22469564) has the molecular formula C29H29Cl2FN2O4 and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid
• PubChem CID: 22469564
• Molecular Formula: C29H29Cl2FN2O4
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1
• InChI: InChI=1S/C29H29Cl2FN2O4/c1-38-20-5-7-25-21(16-20)28(23(31)18-33-25)26(35)8-9-29(17-27(36)37)10-13-34(14-11-29)12-2-3-19-4-6-24(32)22(30)15-19/h4-7,15-16,18,26,35H,8-14,17H2,1H3,(H,36,37)
• InChIKey: ICBFAXVQEGWSHI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid (CID 22469564) is 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1.

What is the InChIKey of 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid?

The InChIKey is ICBFAXVQEGWSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O4/c1-38-20-5-7-25-21(16-20)28(23(31)18-33-25)26(35)8-9-29(17-27(36)37)10-13-34(14-11-29)12-2-3-19-4-6-24(32)22(30)15-19/h4-7,15-16,18,26,35H,8-14,17H2,1H3,(H,36,37).

What are the key properties of 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid?

2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid has a molecular weight of 559.47 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22469564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).