dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate

C33H28O6 — CID 139256120

About dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate

dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate (PubChem CID 139256120) has the molecular formula C33H28O6 and a molecular weight of 520.58 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate
• PubChem CID: 139256120
• Molecular Formula: C33H28O6
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.19
• IUPAC Name: dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate
• SMILES: COC(=O)C(CC#C/C(=C\c1ccccc1)C(=O)c1ccccc1)(CC#Cc1ccc(OC)cc1)C(=O)OC
• InChI: InChI=1S/C33H28O6/c1-37-29-20-18-25(19-21-29)14-10-22-33(31(35)38-2,32(36)39-3)23-11-17-28(24-26-12-6-4-7-13-26)30(34)27-15-8-5-9-16-27/h4-9,12-13,15-16,18-21,24H,22-23H2,1-3H3/b28-24+
• InChIKey: FMDUMWFLUNFVLH-ZZIIXHQDSA-N
• XLogP: 5.13
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate (CID 139256120) is dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate is COC(=O)C(CC#C/C(=C\c1ccccc1)C(=O)c1ccccc1)(CC#Cc1ccc(OC)cc1)C(=O)OC.

What is the InChIKey of dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate?

The InChIKey is FMDUMWFLUNFVLH-ZZIIXHQDSA-N. The full InChI is InChI=1S/C33H28O6/c1-37-29-20-18-25(19-21-29)14-10-22-33(31(35)38-2,32(36)39-3)23-11-17-28(24-26-12-6-4-7-13-26)30(34)27-15-8-5-9-16-27/h4-9,12-13,15-16,18-21,24H,22-23H2,1-3H3/b28-24+.

What are the key properties of dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate?

dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate has a molecular weight of 520.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate is sourced from PubChem (CID 139256120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).