2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate

C33H30O5 — CID 170291298

About 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate

2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 170291298) has the molecular formula C33H30O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate
• PubChem CID: 170291298
• Molecular Formula: C33H30O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate
• SMILES: C#CC1=C(/C=C\C)C(c2ccc(OCCO)cc2)(c2ccc(OCCOC(=O)C=C)cc2)c2ccccc21
• InChI: InChI=1S/C33H30O5/c1-4-9-30-28(5-2)29-10-7-8-11-31(29)33(30,24-12-16-26(17-13-24)36-21-20-34)25-14-18-27(19-15-25)37-22-23-38-32(35)6-3/h2,4,6-19,34H,3,20-23H2,1H3/b9-4-
• InChIKey: ZFYBUNLWABWQGN-WTKPLQERSA-N
• XLogP: 5.48
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate (CID 170291298) is 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate is C#CC1=C(/C=C\C)C(c2ccc(OCCO)cc2)(c2ccc(OCCOC(=O)C=C)cc2)c2ccccc21.

What is the InChIKey of 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate?

The InChIKey is ZFYBUNLWABWQGN-WTKPLQERSA-N. The full InChI is InChI=1S/C33H30O5/c1-4-9-30-28(5-2)29-10-7-8-11-31(29)33(30,24-12-16-26(17-13-24)36-21-20-34)25-14-18-27(19-15-25)37-22-23-38-32(35)6-3/h2,4,6-19,34H,3,20-23H2,1H3/b9-4-.

What are the key properties of 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate?

2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 506.60 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-ethynyl-1-[4-(2-hydroxyethoxy)phenyl]-2-[(Z)-prop-1-enyl]inden-1-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 170291298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).