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

C30H29NO5 — CID 66577321

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

1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66577321) 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-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66577321
• Molecular Formula: C30H29NO5
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.20
• IUPAC Name: 1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC(O)OCCc1ccccc1
• InChI: InChI=1S/C30H29NO5/c1-20-26(19-27(32)35-18-15-21-5-3-2-4-6-21)28(36-31-20)24-9-7-22(8-10-24)23-11-13-25(14-12-23)30(16-17-30)29(33)34/h2-14,27,32H,15-19H2,1H3,(H,33,34)
• InChIKey: OSGFLFWADHOEAP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66577321) is 1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-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-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC(O)OCCc1ccccc1.

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

The InChIKey is OSGFLFWADHOEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5/c1-20-26(19-27(32)35-18-15-21-5-3-2-4-6-21)28(36-31-20)24-9-7-22(8-10-24)23-11-13-25(14-12-23)30(16-17-30)29(33)34/h2-14,27,32H,15-19H2,1H3,(H,33,34).

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

1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 483.56 g/mol, XLogP of 5.55, 10 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-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66577321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).