dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate

C25H20O4 — CID 102296955

IUPACdimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
SMILESC#Cc1ccccc1C#CCC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C25H20O4/c1-4-21-15-8-9-16-22(21)17-11-19-25(23(26)28-2,24(27)29-3)18-10-14-20-12-6-5-7-13-20/h1,5-9,12-13,15-16H,18-19H2,2-3H3
InChIKeyFWWYESNWLSPGON-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.18
Rot. Bonds4

About dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate

dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate (PubChem CID 102296955) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
PubChem CID102296955
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Namedimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
SMILESC#Cc1ccccc1C#CCC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C25H20O4/c1-4-21-15-8-9-16-22(21)17-11-19-25(23(26)28-2,24(27)29-3)18-10-14-20-12-6-5-7-13-20/h1,5-9,12-13,15-16H,18-19H2,2-3H3
InChIKeyFWWYESNWLSPGON-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate (CID 102296955) is dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate is C#Cc1ccccc1C#CCC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The InChIKey is FWWYESNWLSPGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4/c1-4-21-15-8-9-16-22(21)17-11-19-25(23(26)28-2,24(27)29-3)18-10-14-20-12-6-5-7-13-20/h1,5-9,12-13,15-16H,18-19H2,2-3H3.
What are the key properties of dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate?
dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate has a molecular weight of 384.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate is sourced from PubChem (CID 102296955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).