(2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide

C16H22FNO2 — CID 154937033

IUPAC(2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide
SMILESC=C/C(OCC)=C(/CC)C(=O)N(C)C1C=CC(F)=CC1
InChIInChI=1S/C16H22FNO2/c1-5-14(15(6-2)20-7-3)16(19)18(4)13-10-8-12(17)9-11-13/h6,8-10,13H,2,5,7,11H2,1,3-4H3/b15-14+
InChIKeyGOMOJXJCTVDOKR-CCEZHUSRSA-N
MW279.36 g/mol
LogP3.51
Rot. Bonds6

About (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide

(2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide (PubChem CID 154937033) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide
PubChem CID154937033
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide
SMILESC=C/C(OCC)=C(/CC)C(=O)N(C)C1C=CC(F)=CC1
InChIInChI=1S/C16H22FNO2/c1-5-14(15(6-2)20-7-3)16(19)18(4)13-10-8-12(17)9-11-13/h6,8-10,13H,2,5,7,11H2,1,3-4H3/b15-14+
InChIKeyGOMOJXJCTVDOKR-CCEZHUSRSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide?
The IUPAC name of (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide (CID 154937033) is (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide?
The canonical SMILES for (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide is C=C/C(OCC)=C(/CC)C(=O)N(C)C1C=CC(F)=CC1.
What is the InChIKey of (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide?
The InChIKey is GOMOJXJCTVDOKR-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-5-14(15(6-2)20-7-3)16(19)18(4)13-10-8-12(17)9-11-13/h6,8-10,13H,2,5,7,11H2,1,3-4H3/b15-14+.
What are the key properties of (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide?
(2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide has a molecular weight of 279.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethoxy-2-ethyl-N-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 154937033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).