3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid

C28H25NO7 — CID 150066190

IUPAC3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid
SMILESCOc1ccc(-c2nc(CC(C(=O)O)C(=O)c3ccccc3OC)co2)cc1OCc1ccccc1
InChIInChI=1S/C28H25NO7/c1-33-23-11-7-6-10-21(23)26(30)22(28(31)32)15-20-17-36-27(29-20)19-12-13-24(34-2)25(14-19)35-16-18-8-4-3-5-9-18/h3-14,17,22H,15-16H2,1-2H3,(H,31,32)
InChIKeyDOIGKMINDOJQTB-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.06
Rot. Bonds11

About 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid

3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid (PubChem CID 150066190) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid
PubChem CID150066190
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid
SMILESCOc1ccc(-c2nc(CC(C(=O)O)C(=O)c3ccccc3OC)co2)cc1OCc1ccccc1
InChIInChI=1S/C28H25NO7/c1-33-23-11-7-6-10-21(23)26(30)22(28(31)32)15-20-17-36-27(29-20)19-12-13-24(34-2)25(14-19)35-16-18-8-4-3-5-9-18/h3-14,17,22H,15-16H2,1-2H3,(H,31,32)
InChIKeyDOIGKMINDOJQTB-UHFFFAOYSA-N
XLogP5.06
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid (CID 150066190) is 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid is COc1ccc(-c2nc(CC(C(=O)O)C(=O)c3ccccc3OC)co2)cc1OCc1ccccc1.
What is the InChIKey of 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid?
The InChIKey is DOIGKMINDOJQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO7/c1-33-23-11-7-6-10-21(23)26(30)22(28(31)32)15-20-17-36-27(29-20)19-12-13-24(34-2)25(14-19)35-16-18-8-4-3-5-9-18/h3-14,17,22H,15-16H2,1-2H3,(H,31,32).
What are the key properties of 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid?
3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid has a molecular weight of 487.51 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 150066190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).