ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate

C28H29N3O4 — CID 69423813

About ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 69423813) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate
• PubChem CID: 69423813
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1c(C)nn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)c1C
• InChI: InChI=1S/C28H29N3O4/c1-5-33-27(32)16-15-25-19(2)30-31(20(25)3)17-22-11-13-24(14-12-22)34-18-26-21(4)35-28(29-26)23-9-7-6-8-10-23/h6-16H,5,17-18H2,1-4H3/b16-15+
• InChIKey: IMCLQMCIFVRFRF-FOCLMDBBSA-N
• XLogP: 5.67
• TPSA: 79.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate (CID 69423813) is ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)nn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)c1C.

What is the InChIKey of ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate?

The InChIKey is IMCLQMCIFVRFRF-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-5-33-27(32)16-15-25-19(2)30-31(20(25)3)17-22-11-13-24(14-12-22)34-18-26-21(4)35-28(29-26)23-9-7-6-8-10-23/h6-16H,5,17-18H2,1-4H3/b16-15+.

What are the key properties of ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate?

ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 471.56 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3,5-dimethyl-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 69423813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).