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

C28H30N2O5 — CID 67479375

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

ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 67479375) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 67479375
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)N(c1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1)C1CC1
• InChI: InChI=1S/C28H30N2O5/c1-4-33-26(31)28(16-17-28)22-12-10-20(11-13-22)19-6-8-21(9-7-19)25-24(18(3)29-35-25)30(23-14-15-23)27(32)34-5-2/h6-13,23H,4-5,14-17H2,1-3H3
• InChIKey: PQLBDKLLACALCV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 67479375) is ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)N(c1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1)C1CC1.

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

The InChIKey is PQLBDKLLACALCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-4-33-26(31)28(16-17-28)22-12-10-20(11-13-22)19-6-8-21(9-7-19)25-24(18(3)29-35-25)30(23-14-15-23)27(32)34-5-2/h6-13,23H,4-5,14-17H2,1-3H3.

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

ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67479375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).