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

C33H34N2O4 — CID 66578752

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

ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578752) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66578752
• Molecular Formula: C33H34N2O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.25
• IUPAC Name: ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CCC(=O)N(CC)c4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C33H34N2O4/c1-4-35(28-9-7-6-8-10-28)30(36)20-19-29-23(3)34-39-31(29)26-13-11-24(12-14-26)25-15-17-27(18-16-25)33(21-22-33)32(37)38-5-2/h6-18H,4-5,19-22H2,1-3H3
• InChIKey: HFHFJYWRCYFTNG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578752) is ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CCC(=O)N(CC)c4ccccc4)cc3)cc2)CC1.

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

The InChIKey is HFHFJYWRCYFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-4-35(28-9-7-6-8-10-28)30(36)20-19-29-23(3)34-39-31(29)26-13-11-24(12-14-26)25-15-17-27(18-16-25)33(21-22-33)32(37)38-5-2/h6-18H,4-5,19-22H2,1-3H3.

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

ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 6.90, 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-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).