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

C33H29N3O3 — CID 159453569

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

ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 159453569) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 159453569
• Molecular Formula: C33H29N3O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.22
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cc4nccc(-c5ccccc5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C33H29N3O3/c1-3-38-32(37)33(18-19-33)27-15-13-24(14-16-27)23-9-11-26(12-10-23)31-28(22(2)36-39-31)21-30-34-20-17-29(35-30)25-7-5-4-6-8-25/h4-17,20H,3,18-19,21H2,1-2H3
• InChIKey: LTRKNPBXMKYBEY-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 78.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 159453569) is ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cc4nccc(-c5ccccc5)n4)cc3)cc2)CC1.

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

The InChIKey is LTRKNPBXMKYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-3-38-32(37)33(18-19-33)27-15-13-24(14-16-27)23-9-11-26(12-10-23)31-28(22(2)36-39-31)21-30-34-20-17-29(35-30)25-7-5-4-6-8-25/h4-17,20H,3,18-19,21H2,1-2H3.

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

ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 6.96, 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-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 159453569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).