methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate

C29H25NO6 — CID 25148014

About methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate

methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 25148014) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
• PubChem CID: 25148014
• Molecular Formula: C29H25NO6
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.17
• IUPAC Name: methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
• SMILES: COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2OC1=O
• InChI: InChI=1S/C29H25NO6/c1-18-25(30-27(35-18)21-10-8-20(9-11-21)19-6-4-3-5-7-19)14-15-34-23-13-12-22-16-24(28(31)33-2)29(32)36-26(22)17-23/h3-13,17,24H,14-16H2,1-2H3
• InChIKey: ZTWQZGIOXRCDQP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?

The IUPAC name of methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 25148014) is methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.

What is the SMILES notation for methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?

The canonical SMILES for methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2OC1=O.

What is the InChIKey of methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?

The InChIKey is ZTWQZGIOXRCDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-18-25(30-27(35-18)21-10-8-20(9-11-21)19-6-4-3-5-7-19)14-15-34-23-13-12-22-16-24(28(31)33-2)29(32)36-26(22)17-23/h3-13,17,24H,14-16H2,1-2H3.

What are the key properties of methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?

methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 25148014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).