4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline

C18H22FNO4 — CID 146529159

IUPAC4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline
SMILESC=C(/C=C(\C=C(/C)OC)OC)c1cc(C2OCCO2)c(N)cc1F
InChIInChI=1S/C18H22FNO4/c1-11(7-13(22-4)8-12(2)21-3)14-9-15(17(20)10-16(14)19)18-23-5-6-24-18/h7-10,18H,1,5-6,20H2,2-4H3/b12-8+,13-7+
InChIKeyRIMJSRAHDZESCO-SWZPTJTJSA-N
MW335.38 g/mol
LogP3.55
Rot. Bonds6

About 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline

4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline (PubChem CID 146529159) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline.

Molecular Properties

Compound Name4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline
PubChem CID146529159
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline
SMILESC=C(/C=C(\C=C(/C)OC)OC)c1cc(C2OCCO2)c(N)cc1F
InChIInChI=1S/C18H22FNO4/c1-11(7-13(22-4)8-12(2)21-3)14-9-15(17(20)10-16(14)19)18-23-5-6-24-18/h7-10,18H,1,5-6,20H2,2-4H3/b12-8+,13-7+
InChIKeyRIMJSRAHDZESCO-SWZPTJTJSA-N
XLogP3.55
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline?
The IUPAC name of 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline (CID 146529159) is 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline.
What is the SMILES notation for 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline?
The canonical SMILES for 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline is C=C(/C=C(\C=C(/C)OC)OC)c1cc(C2OCCO2)c(N)cc1F.
What is the InChIKey of 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline?
The InChIKey is RIMJSRAHDZESCO-SWZPTJTJSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-11(7-13(22-4)8-12(2)21-3)14-9-15(17(20)10-16(14)19)18-23-5-6-24-18/h7-10,18H,1,5-6,20H2,2-4H3/b12-8+,13-7+.
What are the key properties of 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline?
4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline has a molecular weight of 335.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-4,6-dimethoxyhepta-1,3,5-trien-2-yl]-2-(1,3-dioxolan-2-yl)-5-fluoroaniline is sourced from PubChem (CID 146529159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).