ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C33H29N3O4 — CID 66581271

About ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66581271) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66581271
• Molecular Formula: C33H29N3O4
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.22
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(Oc5ccccc5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C33H29N3O4/c1-3-38-32(37)33(20-21-33)26-18-16-24(17-19-26)23-12-14-25(15-13-23)31-30(22(2)36-40-31)35-28-10-7-11-29(34-28)39-27-8-5-4-6-9-27/h4-19H,3,20-21H2,1-2H3,(H,34,35)
• InChIKey: NOYPQFDEEBCCPW-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66581271) is ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(Oc5ccccc5)n4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is NOYPQFDEEBCCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-3-38-32(37)33(20-21-33)26-18-16-24(17-19-26)23-12-14-25(15-13-23)31-30(22(2)36-40-31)35-28-10-7-11-29(34-28)39-27-8-5-4-6-9-27/h4-19H,3,20-21H2,1-2H3,(H,34,35).

What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66581271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).