4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene

C19H25FO4 — CID 138496308

IUPAC4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene
SMILESC=C(C1=CC(OC)=C(OC)CC(OC)=C1)C(/C=C\COC)=C/CF
InChIInChI=1S/C19H25FO4/c1-14(15(8-9-20)7-6-10-21-2)16-11-17(22-3)13-19(24-5)18(12-16)23-4/h6-8,11-12H,1,9-10,13H2,2-5H3/b7-6-,15-8+
InChIKeyUEIKMBVKSJNTHV-WLYYOSHGSA-N
MW336.40 g/mol
LogP4.01
Rot. Bonds9

About 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene

4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene (PubChem CID 138496308) has the molecular formula C19H25FO4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene
PubChem CID138496308
Molecular FormulaC19H25FO4
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene
SMILESC=C(C1=CC(OC)=C(OC)CC(OC)=C1)C(/C=C\COC)=C/CF
InChIInChI=1S/C19H25FO4/c1-14(15(8-9-20)7-6-10-21-2)16-11-17(22-3)13-19(24-5)18(12-16)23-4/h6-8,11-12H,1,9-10,13H2,2-5H3/b7-6-,15-8+
InChIKeyUEIKMBVKSJNTHV-WLYYOSHGSA-N
XLogP4.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene?
The IUPAC name of 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene (CID 138496308) is 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene?
The canonical SMILES for 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene is C=C(C1=CC(OC)=C(OC)CC(OC)=C1)C(/C=C\COC)=C/CF.
What is the InChIKey of 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene?
The InChIKey is UEIKMBVKSJNTHV-WLYYOSHGSA-N. The full InChI is InChI=1S/C19H25FO4/c1-14(15(8-9-20)7-6-10-21-2)16-11-17(22-3)13-19(24-5)18(12-16)23-4/h6-8,11-12H,1,9-10,13H2,2-5H3/b7-6-,15-8+.
What are the key properties of 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene?
4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene has a molecular weight of 336.40 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,4Z)-3-(2-fluoroethylidene)-6-methoxyhexa-1,4-dien-2-yl]-1,2,6-trimethoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 138496308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).