5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene

C16H21FO3 — CID 150277167

IUPAC5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1(OC(C)OC2(F)C=CC=CC2)C=CC=CC1C
InChIInChI=1S/C16H21FO3/c1-13-9-5-8-12-16(13,18-3)20-14(2)19-15(17)10-6-4-7-11-15/h4-10,12-14H,11H2,1-3H3
InChIKeyGEURSRMASIGHMX-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.65
Rot. Bonds5

About 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene

5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene (PubChem CID 150277167) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene
PubChem CID150277167
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1(OC(C)OC2(F)C=CC=CC2)C=CC=CC1C
InChIInChI=1S/C16H21FO3/c1-13-9-5-8-12-16(13,18-3)20-14(2)19-15(17)10-6-4-7-11-15/h4-10,12-14H,11H2,1-3H3
InChIKeyGEURSRMASIGHMX-UHFFFAOYSA-N
XLogP3.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
The IUPAC name of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene (CID 150277167) is 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene is COC1(OC(C)OC2(F)C=CC=CC2)C=CC=CC1C.
What is the InChIKey of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
The InChIKey is GEURSRMASIGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-13-9-5-8-12-16(13,18-3)20-14(2)19-15(17)10-6-4-7-11-15/h4-10,12-14H,11H2,1-3H3.
What are the key properties of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene has a molecular weight of 280.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 150277167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).