ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H30N2O4 — CID 66578355

About ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578355) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66578355
• Molecular Formula: C31H30N2O4
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.22
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)CCc4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C31H30N2O4/c1-3-36-30(35)31(19-20-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)29-28(21(2)33-37-29)32-27(34)18-9-22-7-5-4-6-8-22/h4-8,10-17H,3,9,18-20H2,1-2H3,(H,32,34)
• InChIKey: DPVRVMXVEAVXMI-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578355) is ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)CCc4ccccc4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is DPVRVMXVEAVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-3-36-30(35)31(19-20-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)29-28(21(2)33-37-29)32-27(34)18-9-22-7-5-4-6-8-22/h4-8,10-17H,3,9,18-20H2,1-2H3,(H,32,34).

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

ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).