diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate

C25H30N2O4 — CID 130341001

IUPACdiethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate
SMILESC=C/C=C\C=C(/C)N1C(C)=C(C(=O)OCC)N(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C25H30N2O4/c1-7-10-12-15-18(4)26-19(5)22(24(28)30-8-2)27(21-16-13-11-14-17-21)23(20(26)6)25(29)31-9-3/h7,10-17H,1,8-9H2,2-6H3/b12-10-,18-15+
InChIKeyWXRMDUMEODERBJ-HCMZBRDFSA-N
MW422.53 g/mol
LogP5.04
Rot. Bonds8

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

diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate (PubChem CID 130341001) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate
PubChem CID130341001
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namediethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate
SMILESC=C/C=C\C=C(/C)N1C(C)=C(C(=O)OCC)N(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C25H30N2O4/c1-7-10-12-15-18(4)26-19(5)22(24(28)30-8-2)27(21-16-13-11-14-17-21)23(20(26)6)25(29)31-9-3/h7,10-17H,1,8-9H2,2-6H3/b12-10-,18-15+
InChIKeyWXRMDUMEODERBJ-HCMZBRDFSA-N
XLogP5.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.04
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 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate (CID 130341001) is diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate is 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 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate?
The InChIKey is WXRMDUMEODERBJ-HCMZBRDFSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-7-10-12-15-18(4)26-19(5)22(24(28)30-8-2)27(21-16-13-11-14-17-21)23(20(26)6)25(29)31-9-3/h7,10-17H,1,8-9H2,2-6H3/b12-10-,18-15+.
What are the key properties of diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate?
diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate is sourced from PubChem (CID 130341001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).