1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H27NO4 — CID 66582078

About 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66582078) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66582078
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1COC(C)c1ccccc1
• InChI: InChI=1S/C29H27NO4/c1-19-26(18-33-20(2)21-6-4-3-5-7-21)27(34-30-19)24-10-8-22(9-11-24)23-12-14-25(15-13-23)29(16-17-29)28(31)32/h3-15,20H,16-18H2,1-2H3,(H,31,32)
• InChIKey: LXIOEDBBCTVYRE-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66582078) is 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1COC(C)c1ccccc1.

What is the InChIKey of 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is LXIOEDBBCTVYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-19-26(18-33-20(2)21-6-4-3-5-7-21)27(34-30-19)24-10-8-22(9-11-24)23-12-14-25(15-13-23)29(16-17-29)28(31)32/h3-15,20H,16-18H2,1-2H3,(H,31,32).

What are the key properties of 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66582078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).