bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C33H37N3O7 — CID 4319332

IUPACbis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OCCOC)cc1
InChIInChI=1S/C33H37N3O7/c1-6-16-41-26-14-12-24(13-15-26)31-27(21-36(35-31)25-10-8-7-9-11-25)30-28(32(37)42-19-17-39-4)22(2)34-23(3)29(30)33(38)43-20-18-40-5/h6-15,21,30,34H,1,16-20H2,2-5H3
InChIKeyODEBJKHUWHMHMO-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.72
Rot. Bonds14

About bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4319332) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4319332
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Namebis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OCCOC)cc1
InChIInChI=1S/C33H37N3O7/c1-6-16-41-26-14-12-24(13-15-26)31-27(21-36(35-31)25-10-8-7-9-11-25)30-28(32(37)42-19-17-39-4)22(2)34-23(3)29(30)33(38)43-20-18-40-5/h6-15,21,30,34H,1,16-20H2,2-5H3
InChIKeyODEBJKHUWHMHMO-UHFFFAOYSA-N
XLogP4.72
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 4319332) is bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OCCOC)cc1.
What is the InChIKey of bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ODEBJKHUWHMHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-6-16-41-26-14-12-24(13-15-26)31-27(21-36(35-31)25-10-8-7-9-11-25)30-28(32(37)42-19-17-39-4)22(2)34-23(3)29(30)33(38)43-20-18-40-5/h6-15,21,30,34H,1,16-20H2,2-5H3.
What are the key properties of bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 587.67 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4319332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).