(2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide

C15H17FN2O4 — CID 166940900

IUPAC(2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide
SMILESC=C(F)/C=C(C)\C(=C/C)C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C15H17FN2O4/c1-4-11(9(2)7-10(3)16)15(22)18(8-19)12-5-6-13(20)17-14(12)21/h4,7-8,12H,3,5-6H2,1-2H3,(H,17,20,21)/b9-7-,11-4+
InChIKeyHIYCHTDDSNDUIY-WHIYXEERSA-N
MW308.31 g/mol
LogP1.15
Rot. Bonds5

About (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide

(2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide (PubChem CID 166940900) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide
PubChem CID166940900
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name(2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide
SMILESC=C(F)/C=C(C)\C(=C/C)C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C15H17FN2O4/c1-4-11(9(2)7-10(3)16)15(22)18(8-19)12-5-6-13(20)17-14(12)21/h4,7-8,12H,3,5-6H2,1-2H3,(H,17,20,21)/b9-7-,11-4+
InChIKeyHIYCHTDDSNDUIY-WHIYXEERSA-N
XLogP1.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide (CID 166940900) is (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide is C=C(F)/C=C(C)\C(=C/C)C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide?
The InChIKey is HIYCHTDDSNDUIY-WHIYXEERSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-4-11(9(2)7-10(3)16)15(22)18(8-19)12-5-6-13(20)17-14(12)21/h4,7-8,12H,3,5-6H2,1-2H3,(H,17,20,21)/b9-7-,11-4+.
What are the key properties of (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide?
(2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide has a molecular weight of 308.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-5-fluoro-N-formyl-3-methylhexa-3,5-dienamide is sourced from PubChem (CID 166940900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).