diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate

C26H30N2O4 — CID 135291112

IUPACdiethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate
SMILESC=C/C=C\C=C(/C=C)N1C(C)=C(C(=O)OCC)N(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C26H30N2O4/c1-7-11-13-16-21(8-2)27-19(5)23(25(29)31-9-3)28(22-17-14-12-15-18-22)24(20(27)6)26(30)32-10-4/h7-8,11-18H,1-2,9-10H2,3-6H3/b13-11-,21-16+
InChIKeyDNQCCQYTEKCSLY-WOXKRFSJSA-N
MW434.54 g/mol
LogP5.21
Rot. Bonds9

About diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate

diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate (PubChem CID 135291112) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate
PubChem CID135291112
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namediethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate
SMILESC=C/C=C\C=C(/C=C)N1C(C)=C(C(=O)OCC)N(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C26H30N2O4/c1-7-11-13-16-21(8-2)27-19(5)23(25(29)31-9-3)28(22-17-14-12-15-18-22)24(20(27)6)26(30)32-10-4/h7-8,11-18H,1-2,9-10H2,3-6H3/b13-11-,21-16+
InChIKeyDNQCCQYTEKCSLY-WOXKRFSJSA-N
XLogP5.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate?
The IUPAC name of diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate (CID 135291112) is diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate is C=C/C=C\C=C(/C=C)N1C(C)=C(C(=O)OCC)N(c2ccccc2)C(C(=O)OCC)=C1C.
What is the InChIKey of diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate?
The InChIKey is DNQCCQYTEKCSLY-WOXKRFSJSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-7-11-13-16-21(8-2)27-19(5)23(25(29)31-9-3)28(22-17-14-12-15-18-22)24(20(27)6)26(30)32-10-4/h7-8,11-18H,1-2,9-10H2,3-6H3/b13-11-,21-16+.
What are the key properties of diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate?
diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate has a molecular weight of 434.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate is sourced from PubChem (CID 135291112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).