1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate

C31H47N3O7 — CID 143842732

About 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate

1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate (PubChem CID 143842732) has the molecular formula C31H47N3O7 and a molecular weight of 573.73 g/mol. Its IUPAC name is 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate.

Molecular Properties

• Compound Name: 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate
• PubChem CID: 143842732
• Molecular Formula: C31H47N3O7
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.34
• IUPAC Name: 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate
• SMILES: C=C1C(C)C(/C(C)=C\C(=N\C)OC(COC)COC)=NN1CC(=O)c1cc(OCCOC)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H47N3O7/c1-20(14-28(32-7)41-24(18-37-9)19-38-10)29-21(2)22(3)34(33-29)17-26(35)23-15-25(31(4,5)6)30(39-11)27(16-23)40-13-12-36-8/h14-16,21,24H,3,12-13,17-19H2,1-2,4-11H3/b20-14-,32-28-
• InChIKey: MFXLKCQNHRVOME-CJSSVVEHSA-N
• XLogP: 4.67
• TPSA: 100.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate?

The IUPAC name of 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate (CID 143842732) is 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate.

What is the SMILES notation for 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate?

The canonical SMILES for 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate is C=C1C(C)C(/C(C)=C\C(=N\C)OC(COC)COC)=NN1CC(=O)c1cc(OCCOC)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate?

The InChIKey is MFXLKCQNHRVOME-CJSSVVEHSA-N. The full InChI is InChI=1S/C31H47N3O7/c1-20(14-28(32-7)41-24(18-37-9)19-38-10)29-21(2)22(3)34(33-29)17-26(35)23-15-25(31(4,5)6)30(39-11)27(16-23)40-13-12-36-8/h14-16,21,24H,3,12-13,17-19H2,1-2,4-11H3/b20-14-,32-28-.

What are the key properties of 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate?

1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate has a molecular weight of 573.73 g/mol, XLogP of 4.67, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropan-2-yl (Z)-3-[1-[2-[3-tert-butyl-4-methoxy-5-(2-methoxyethoxy)phenyl]-2-oxoethyl]-4-methyl-5-methylidene-4H-pyrazol-3-yl]-N-methylbut-2-enimidate is sourced from PubChem (CID 143842732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).