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

C30H28N2O5 — CID 66578030

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

1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66578030) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66578030
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: 1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CNC(=O)C(C)Oc1ccccc1
• InChI: InChI=1S/C30H28N2O5/c1-19-26(18-31-28(33)20(2)36-25-6-4-3-5-7-25)27(37-32-19)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)29(34)35/h3-15,20H,16-18H2,1-2H3,(H,31,33)(H,34,35)
• InChIKey: SQBNETSAZQGFKD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66578030) is 1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CNC(=O)C(C)Oc1ccccc1.

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

The InChIKey is SQBNETSAZQGFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-19-26(18-31-28(33)20(2)36-25-6-4-3-5-7-25)27(37-32-19)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)29(34)35/h3-15,20H,16-18H2,1-2H3,(H,31,33)(H,34,35).

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

1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[(2-phenoxypropanoylamino)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).