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

C23H22N2O5 — CID 66964442

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

1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66964442) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66964442
• Molecular Formula: C23H22N2O5
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.15
• IUPAC Name: 1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CCOC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)noc1C
• InChI: InChI=1S/C23H22N2O5/c1-3-29-22(28)24-19-14(2)30-25-20(19)17-6-4-15(5-7-17)16-8-10-18(11-9-16)23(12-13-23)21(26)27/h4-11H,3,12-13H2,1-2H3,(H,24,28)(H,26,27)
• InChIKey: FYSJYHFUXLPBKT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66964442) is 1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCOC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)noc1C.

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

The InChIKey is FYSJYHFUXLPBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-29-22(28)24-19-14(2)30-25-20(19)17-6-4-15(5-7-17)16-8-10-18(11-9-16)23(12-13-23)21(26)27/h4-11H,3,12-13H2,1-2H3,(H,24,28)(H,26,27).

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

1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66964442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).