2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C34H39NO5 — CID 23633631

About 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 23633631) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• PubChem CID: 23633631
• Molecular Formula: C34H39NO5
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(OC/C=C(\c2ccc(C#CCN(C)CCO)cc2)c2ccc(C(C)(C)C)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C34H39NO5/c1-25-23-30(16-17-32(25)40-24-33(37)38)39-22-18-31(28-12-14-29(15-13-28)34(2,3)4)27-10-8-26(9-11-27)7-6-19-35(5)20-21-36/h8-18,23,36H,19-22,24H2,1-5H3,(H,37,38)/b31-18+
• InChIKey: ASJBTPQAXBEZCQ-FDAWAROLSA-N
• XLogP: 5.54
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.54
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-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 23633631) is 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(\c2ccc(C#CCN(C)CCO)cc2)c2ccc(C(C)(C)C)cc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The InChIKey is ASJBTPQAXBEZCQ-FDAWAROLSA-N. The full InChI is InChI=1S/C34H39NO5/c1-25-23-30(16-17-32(25)40-24-33(37)38)39-22-18-31(28-12-14-29(15-13-28)34(2,3)4)27-10-8-26(9-11-27)7-6-19-35(5)20-21-36/h8-18,23,36H,19-22,24H2,1-5H3,(H,37,38)/b31-18+.

What are the key properties of 2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 541.69 g/mol, XLogP of 5.54, 11 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-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 23633631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).