2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid

C33H36FNO4 — CID 129167647

About 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 129167647) has the molecular formula C33H36FNO4 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
• PubChem CID: 129167647
• Molecular Formula: C33H36FNO4
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
• SMILES: CCCN(CC#Cc1ccc(/C(=C/COc2ccc(OCC(=O)O)c(C)c2)c2ccc(F)cc2)cc1)CCC
• InChI: InChI=1S/C33H36FNO4/c1-4-19-35(20-5-2)21-6-7-26-8-10-27(11-9-26)31(28-12-14-29(34)15-13-28)18-22-38-30-16-17-32(25(3)23-30)39-24-33(36)37/h8-18,23H,4-5,19-22,24H2,1-3H3,(H,36,37)/b31-18-
• InChIKey: NYKVDZLWKNZQQP-MNBJERMJSA-N
• XLogP: 6.58
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 129167647) is 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is CCCN(CC#Cc1ccc(/C(=C/COc2ccc(OCC(=O)O)c(C)c2)c2ccc(F)cc2)cc1)CCC.

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

The InChIKey is NYKVDZLWKNZQQP-MNBJERMJSA-N. The full InChI is InChI=1S/C33H36FNO4/c1-4-19-35(20-5-2)21-6-7-26-8-10-27(11-9-26)31(28-12-14-29(34)15-13-28)18-22-38-30-16-17-32(25(3)23-30)39-24-33(36)37/h8-18,23H,4-5,19-22,24H2,1-3H3,(H,36,37)/b31-18-.

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

2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 529.65 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 129167647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).