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

C30H29NO5 — CID 51352437

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

1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51352437) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51352437
• Molecular Formula: C30H29NO5
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.20
• IUPAC Name: 1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1COCC(C)(O)c1ccccc1
• InChI: InChI=1S/C30H29NO5/c1-20-26(18-35-19-29(2,34)24-6-4-3-5-7-24)27(36-31-20)23-10-8-21(9-11-23)22-12-14-25(15-13-22)30(16-17-30)28(32)33/h3-15,34H,16-19H2,1-2H3,(H,32,33)
• InChIKey: RBIOEHBDFQHUHQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51352437) is 1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1COCC(C)(O)c1ccccc1.

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

The InChIKey is RBIOEHBDFQHUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5/c1-20-26(18-35-19-29(2,34)24-6-4-3-5-7-24)27(36-31-20)23-10-8-21(9-11-23)22-12-14-25(15-13-22)30(16-17-30)28(32)33/h3-15,34H,16-19H2,1-2H3,(H,32,33).

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

1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 483.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51352437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).