1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid

C31H28N2O6 — CID 71265161

About 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265161) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265161
• Molecular Formula: C31H28N2O6
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.19
• IUPAC Name: 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCC3)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C31H28N2O6/c1-18-26(32-30(36)38-19(2)20-6-4-3-5-7-20)28(39-33-18)25-13-12-23(24-14-17-37-27(24)25)21-8-10-22(11-9-21)31(15-16-31)29(34)35/h3-13,19H,14-17H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: MECLJMJONIGATN-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265161) is 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCC3)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is MECLJMJONIGATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-18-26(32-30(36)38-19(2)20-6-4-3-5-7-20)28(39-33-18)25-13-12-23(24-14-17-37-27(24)25)21-8-10-22(11-9-21)31(15-16-31)29(34)35/h3-13,19H,14-17H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 524.57 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).