(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide

C16H21FN2O4 — CID 155357881

IUPAC(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
SMILESC=C(F)/C=C(C)\C(=C/C)C(=O)N(C=O)C(CCC=O)C(=O)NC
InChIInChI=1S/C16H21FN2O4/c1-5-13(11(2)9-12(3)17)16(23)19(10-21)14(7-6-8-20)15(22)18-4/h5,8-10,14H,3,6-7H2,1-2,4H3,(H,18,22)/b11-9-,13-5+
InChIKeyGZIUSCBGUREADI-FUDSFELYSA-N
MW324.35 g/mol
LogP1.44
Rot. Bonds9

About (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide

(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide (PubChem CID 155357881) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
PubChem CID155357881
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
SMILESC=C(F)/C=C(C)\C(=C/C)C(=O)N(C=O)C(CCC=O)C(=O)NC
InChIInChI=1S/C16H21FN2O4/c1-5-13(11(2)9-12(3)17)16(23)19(10-21)14(7-6-8-20)15(22)18-4/h5,8-10,14H,3,6-7H2,1-2,4H3,(H,18,22)/b11-9-,13-5+
InChIKeyGZIUSCBGUREADI-FUDSFELYSA-N
XLogP1.44
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.44
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide (CID 155357881) is (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide is C=C(F)/C=C(C)\C(=C/C)C(=O)N(C=O)C(CCC=O)C(=O)NC.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide?
The InChIKey is GZIUSCBGUREADI-FUDSFELYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-5-13(11(2)9-12(3)17)16(23)19(10-21)14(7-6-8-20)15(22)18-4/h5,8-10,14H,3,6-7H2,1-2,4H3,(H,18,22)/b11-9-,13-5+.
What are the key properties of (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide?
(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide has a molecular weight of 324.35 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide is sourced from PubChem (CID 155357881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).