2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid

C31H27NO4 — CID 142856071

About 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 142856071) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 142856071
• Molecular Formula: C31H27NO4
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cc2c(cc1C#Cc1ccccc1)[C@H](CC(=O)O)CC2
• InChI: InChI=1S/C31H27NO4/c1-21-28(32-31(36-21)23-10-6-3-7-11-23)16-17-35-29-19-24-14-15-25(20-30(33)34)27(24)18-26(29)13-12-22-8-4-2-5-9-22/h2-11,18-19,25H,14-17,20H2,1H3,(H,33,34)/t25-/m0/s1
• InChIKey: PCQVJGUJEQDPMA-VWLOTQADSA-N
• XLogP: 6.18
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	6.18
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-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 142856071) is 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1cc2c(cc1C#Cc1ccccc1)[C@H](CC(=O)O)CC2.

What is the InChIKey of 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is PCQVJGUJEQDPMA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H27NO4/c1-21-28(32-31(36-21)23-10-6-3-7-11-23)16-17-35-29-19-24-14-15-25(20-30(33)34)27(24)18-26(29)13-12-22-8-4-2-5-9-22/h2-11,18-19,25H,14-17,20H2,1H3,(H,33,34)/t25-/m0/s1.

What are the key properties of 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 477.56 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 142856071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).