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

C33H36N2O3 — CID 66578145

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

ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578145) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66578145
• Molecular Formula: C33H36N2O3
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.27
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4N(C)C(C)CCc4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C33H36N2O3/c1-5-37-32(36)33(21-22-33)29-19-17-27(18-20-29)26-13-15-28(16-14-26)31-30(24(3)34-38-31)35(4)23(2)11-12-25-9-7-6-8-10-25/h6-10,13-20,23H,5,11-12,21-22H2,1-4H3
• InChIKey: PQNGKQCZPHUGNA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 55.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578145) is ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4N(C)C(C)CCc4ccccc4)cc3)cc2)CC1.

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

The InChIKey is PQNGKQCZPHUGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-5-37-32(36)33(21-22-33)29-19-17-27(18-20-29)26-13-15-28(16-14-26)31-30(24(3)34-38-31)35(4)23(2)11-12-25-9-7-6-8-10-25/h6-10,13-20,23H,5,11-12,21-22H2,1-4H3.

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

ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).