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

C29H28N2O4 — CID 66578397

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

1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66578397) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66578397
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: 1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccccc3C3(C(=O)O)CC3)cc2)c1CNCC(O)c1ccccc1
• InChI: InChI=1S/C29H28N2O4/c1-19-24(17-30-18-26(32)21-7-3-2-4-8-21)27(35-31-19)22-13-11-20(12-14-22)23-9-5-6-10-25(23)29(15-16-29)28(33)34/h2-14,26,30,32H,15-18H2,1H3,(H,33,34)
• InChIKey: KQEHBLQOJFFLFX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66578397) is 1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccccc3C3(C(=O)O)CC3)cc2)c1CNCC(O)c1ccccc1.

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

The InChIKey is KQEHBLQOJFFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-19-24(17-30-18-26(32)21-7-3-2-4-8-21)27(35-31-19)22-13-11-20(12-14-22)23-9-5-6-10-25(23)29(15-16-29)28(33)34/h2-14,26,30,32H,15-18H2,1H3,(H,33,34).

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

1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66578397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).