2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C32H32ClNO5 — CID 67146502

About 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 67146502) has the molecular formula C32H32ClNO5 and a molecular weight of 546.06 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• PubChem CID: 67146502
• Molecular Formula: C32H32ClNO5
• Molecular Weight: 546.06 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(OC/C=C(\c2ccc(Cl)cc2)c2ccc(C#CCN3CCC(O)CC3)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C32H32ClNO5/c1-23-21-29(12-13-31(23)39-22-32(36)37)38-20-16-30(26-8-10-27(33)11-9-26)25-6-4-24(5-7-25)3-2-17-34-18-14-28(35)15-19-34/h4-13,16,21,28,35H,14-15,17-20,22H2,1H3,(H,36,37)/b30-16-
• InChIKey: NFYUAHBDONSSNM-UHBFCERESA-N
• XLogP: 5.43
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.06
LogP ≤ 5	5.43
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-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 67146502) is 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(\c2ccc(Cl)cc2)c2ccc(C#CCN3CCC(O)CC3)cc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The InChIKey is NFYUAHBDONSSNM-UHBFCERESA-N. The full InChI is InChI=1S/C32H32ClNO5/c1-23-21-29(12-13-31(23)39-22-32(36)37)38-20-16-30(26-8-10-27(33)11-9-26)25-6-4-24(5-7-25)3-2-17-34-18-14-28(35)15-19-34/h4-13,16,21,28,35H,14-15,17-20,22H2,1H3,(H,36,37)/b30-16-.

What are the key properties of 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 546.06 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 67146502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).